(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

C13H24N4O6 — CID 11393415

IUPAC(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H24N4O6/c1-3-6(2)10(15)12(21)16-7(4-9(14)19)11(20)17-8(5-18)13(22)23/h6-8,10,18H,3-5,15H2,1-2H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7-,8-,10-/m0/s1
InChIKeyHDODQNPMSHDXJT-GHCJXIJMSA-N
MW332.36 g/mol
LogP-2.72
Rot. Bonds10

About (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 11393415) has the molecular formula C13H24N4O6 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
PubChem CID11393415
Molecular FormulaC13H24N4O6
Molecular Weight332.36 g/mol
Exact Mass332.17
IUPAC Name(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H24N4O6/c1-3-6(2)10(15)12(21)16-7(4-9(14)19)11(20)17-8(5-18)13(22)23/h6-8,10,18H,3-5,15H2,1-2H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7-,8-,10-/m0/s1
InChIKeyHDODQNPMSHDXJT-GHCJXIJMSA-N
XLogP-2.72
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 5-2.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18501705
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18502244
4-amino-2-[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 18501404
2-[[4-amino-2-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18224226
5-amino-2-[[4-amino-2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18293855
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18297531
4-[[4-amino-1-[(1-carboxy-2-sulfanylethyl)amino]-1,4-dioxobutan-2-yl]amino]-3-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoic acid
CID 18501846
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 175944133
4-amino-2-[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]propanoylamino]-4-oxobutanoic acid
CID 18500607
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18500917
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]propanoic acid
CID 18295442
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid (CID 11393415) is (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is HDODQNPMSHDXJT-GHCJXIJMSA-N. The full InChI is InChI=1S/C13H24N4O6/c1-3-6(2)10(15)12(21)16-7(4-9(14)19)11(20)17-8(5-18)13(22)23/h6-8,10,18H,3-5,15H2,1-2H3,(H2,14,19)(H,16,21)(H,17,20)(H,22,23)/t6-,7-,8-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 332.36 g/mol, XLogP of -2.72, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 11393415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).