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

C18H30N4O8S — CID 18252421

IUPAC3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C18H30N4O8S/c1-9(23)14(16(27)20-11(18(29)30)5-7-31-2)21-15(26)12-4-3-6-22(12)17(28)10(19)8-13(24)25/h9-12,14,23H,3-8,19H2,1-2H3,(H,20,27)(H,21,26)(H,24,25)(H,29,30)
InChIKeyGZVIHOVKXVTLFV-UHFFFAOYSA-N
MW462.53 g/mol
LogP-2.03
Rot. Bonds12

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

3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 18252421) has the molecular formula C18H30N4O8S and a molecular weight of 462.53 g/mol. Its IUPAC name is 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID18252421
Molecular FormulaC18H30N4O8S
Molecular Weight462.53 g/mol
Exact Mass462.18
IUPAC Name3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(C)O)C(=O)O
InChIInChI=1S/C18H30N4O8S/c1-9(23)14(16(27)20-11(18(29)30)5-7-31-2)21-15(26)12-4-3-6-22(12)17(28)10(19)8-13(24)25/h9-12,14,23H,3-8,19H2,1-2H3,(H,20,27)(H,21,26)(H,24,25)(H,29,30)
InChIKeyGZVIHOVKXVTLFV-UHFFFAOYSA-N
XLogP-2.03
TPSA199.36 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 5-2.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18252414
3-amino-4-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252161
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 19999448
3-amino-4-[2-[[1-[(3-amino-1-carboxy-3-oxopropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252411
3-amino-4-[2-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 18252221
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18300179
4-amino-5-[2-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
CID 22698250
2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]pentanedioic acid
CID 22657906
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 18238455
2-[[2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19999456
5-amino-2-[[2-[[1-(2,4-diamino-4-oxobutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 22657907
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18300186

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid (CID 18252421) is 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is CSCCC(NC(=O)C(NC(=O)C1CCCN1C(=O)C(N)CC(=O)O)C(C)O)C(=O)O.
What is the InChIKey of 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is GZVIHOVKXVTLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O8S/c1-9(23)14(16(27)20-11(18(29)30)5-7-31-2)21-15(26)12-4-3-6-22(12)17(28)10(19)8-13(24)25/h9-12,14,23H,3-8,19H2,1-2H3,(H,20,27)(H,21,26)(H,24,25)(H,29,30).
What are the key properties of 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid?
3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 462.53 g/mol, XLogP of -2.03, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 18252421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).