SCHEMBL377309
C₁₀H₁₈N₄O₆·290.270 g/mol·CID 448718
IUPAC: (2R)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid
Also known as: AS1, DB02267, NS00068526
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
290.270g/mol
Exact Mass
290.122634Da
Monoisotopic Mass
290.122634Da
XLogP
-4.7
Polar Surface Area
188.0Ų
Complexity
397
Formal Charge
0
H-Bond Donors
6
H-Bond Acceptors
8
Rotatable Bonds
10
Heavy Atoms
20
Stereo Centers
2
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 290.3 g/mol
MW ≤ 500
✓ -4.7
LogP ≤ 5
✗ 6
H-bond donors ≤ 5
✓ 8
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6+/m0/s1
Isomers8 compounds with formula C₁₀H₁₈N₄O₆
(2S)-2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid
CID 16950 · 290.3 g/mol
2-[[N'-(4-amino-4-carboxybutyl)carbamimidoyl]amino]butanedioic acid
CID 828 · 290.3 g/mol
(2S)-2-[[amino-[[(4S)-4-amino-4-carboxybutyl]amino]methylidene]amino]butanedioic acid
CID 136664755 · 290.3 g/mol
2-[[N'-[(4S)-4-amino-4-carboxybutyl]carbamimidoyl]amino]butanedioic acid
CID 439998 · 290.3 g/mol
N-[(2R,3R,4R,5S,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11608979 · 290.3 g/mol
N-[(2S,3R,4R,5S,6R)-2-(2-azidoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 97182181 · 290.3 g/mol
2-[(3-carboxy-2-hydroxypropanoyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 86095561 · 290.3 g/mol
2-[2-(1-carboxyethylcarbamoylamino)ethylcarbamoylamino]propanoic acid
CID 3774706 · 290.3 g/mol