2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

C16H29N5O7S — CID 18749927

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C16H29N5O7S/c1-7(16(27)28)19-14(25)10(6-11(17)23)21-13(24)9(4-5-29-3)20-15(26)12(18)8(2)22/h7-10,12,22H,4-6,18H2,1-3H3,(H2,17,23)(H,19,25)(H,20,26)(H,21,24)(H,27,28)
InChIKeyDCOWDTSWGZSHLQ-UHFFFAOYSA-N
MW435.50 g/mol
LogP-3.12
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid

2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (PubChem CID 18749927) has the molecular formula C16H29N5O7S and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
PubChem CID18749927
Molecular FormulaC16H29N5O7S
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
SMILESCSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C16H29N5O7S/c1-7(16(27)28)19-14(25)10(6-11(17)23)21-13(24)9(4-5-29-3)20-15(26)12(18)8(2)22/h7-10,12,22H,4-6,18H2,1-3H3,(H2,17,23)(H,19,25)(H,20,26)(H,21,24)(H,27,28)
InChIKeyDCOWDTSWGZSHLQ-UHFFFAOYSA-N
XLogP-3.12
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 5-3.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic 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-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18746207
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 18749989
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18750009
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18749934
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18746545
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18749959
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18750107
4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid
CID 18746425
2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]butanedioic acid
CID 18224406
3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
CID 18746365
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18748932
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18750202

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid (CID 18749927) is 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is CSCCC(NC(=O)C(N)C(C)O)C(=O)NC(CC(N)=O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is DCOWDTSWGZSHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O7S/c1-7(16(27)28)19-14(25)10(6-11(17)23)21-13(24)9(4-5-29-3)20-15(26)12(18)8(2)22/h7-10,12,22H,4-6,18H2,1-3H3,(H2,17,23)(H,19,25)(H,20,26)(H,21,24)(H,27,28).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid?
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 435.50 g/mol, XLogP of -3.12, 13 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 18749927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).