3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C12H21N3O7S — CID 18219658

IUPAC3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7S/c1-23-3-2-7(12(21)22)14-11(20)8(5-16)15-10(19)6(13)4-9(17)18/h6-8,16H,2-5,13H2,1H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)
InChIKeyOFYVKOXTTDCUIL-UHFFFAOYSA-N
MW351.38 g/mol
LogP-2.41
Rot. Bonds11

About 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18219658) has the molecular formula C12H21N3O7S and a molecular weight of 351.38 g/mol. Its IUPAC name is 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID18219658
Molecular FormulaC12H21N3O7S
Molecular Weight351.38 g/mol
Exact Mass351.11
IUPAC Name3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O7S/c1-23-3-2-7(12(21)22)14-11(20)8(5-16)15-10(19)6(13)4-9(17)18/h6-8,16H,2-5,13H2,1H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22)
InChIKeyOFYVKOXTTDCUIL-UHFFFAOYSA-N
XLogP-2.41
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.38
LogP ≤ 5-2.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248412
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248811
3-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18311751
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253201
6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
CID 18251601
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658113
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18222968
3-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18260543
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 22657168
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251382
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 18219595
4-[(2-amino-3-carboxypropanoyl)amino]-5-[(1-carboxy-3-methylsulfanylpropyl)amino]-5-oxopentanoic acid
CID 18219467

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18219658) is 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CO)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is OFYVKOXTTDCUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O7S/c1-23-3-2-7(12(21)22)14-11(20)8(5-16)15-10(19)6(13)4-9(17)18/h6-8,16H,2-5,13H2,1H3,(H,14,20)(H,15,19)(H,17,18)(H,21,22).
What are the key properties of 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 351.38 g/mol, XLogP of -2.41, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18219658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).