(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C14H26N4O6S — CID 10199669

IUPAC(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C14H26N4O6S/c1-7(19)11(18-12(21)8(15)5-6-25-2)13(22)17-9(14(23)24)3-4-10(16)20/h7-9,11,19H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,9+,11+/m1/s1
InChIKeySPSSJSICDYYTQN-HJGDQZAQSA-N
MW378.45 g/mol
LogP-2.23
Rot. Bonds12

About (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 10199669) has the molecular formula C14H26N4O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID10199669
Molecular FormulaC14H26N4O6S
Molecular Weight378.45 g/mol
Exact Mass378.16
IUPAC Name(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
SMILESCSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C14H26N4O6S/c1-7(19)11(18-12(21)8(15)5-6-25-2)13(22)17-9(14(23)24)3-4-10(16)20/h7-9,11,19H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,9+,11+/m1/s1
InChIKeySPSSJSICDYYTQN-HJGDQZAQSA-N
XLogP-2.23
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 5-2.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic 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

5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18312563
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 19999844
4-amino-5-[[1-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 22699221
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 71422466
5-amino-2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 18483480
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoic acid
CID 19940702
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 22658790
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoic acid
CID 18481875
2-[[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
CID 19999654
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 19999904
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 175735527

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 10199669) is (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is CSCC[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is SPSSJSICDYYTQN-HJGDQZAQSA-N. The full InChI is InChI=1S/C14H26N4O6S/c1-7(19)11(18-12(21)8(15)5-6-25-2)13(22)17-9(14(23)24)3-4-10(16)20/h7-9,11,19H,3-6,15H2,1-2H3,(H2,16,20)(H,17,22)(H,18,21)(H,23,24)/t7-,8+,9+,11+/m1/s1.
What are the key properties of (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 378.45 g/mol, XLogP of -2.23, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 10199669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).