(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid

C14H26N4O6 — CID 167012827

IUPAC(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C14H26N4O6/c1-6(2)4-8(15)13(23)17-9(5-10(20)21)14(24)18-11(7(3)19)12(16)22/h6-9,11,19H,4-5,15H2,1-3H3,(H2,16,22)(H,17,23)(H,18,24)(H,20,21)/t7-,8+,9+,11-/m1/s1
InChIKeyYYQKCFYYXCNZBQ-UYAYMFIHSA-N
MW346.38 g/mol
LogP-2.33
Rot. Bonds10

About (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid (PubChem CID 167012827) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
PubChem CID167012827
Molecular FormulaC14H26N4O6
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Name(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(N)=O)[C@@H](C)O
InChIInChI=1S/C14H26N4O6/c1-6(2)4-8(15)13(23)17-9(5-10(20)21)14(24)18-11(7(3)19)12(16)22/h6-9,11,19H,4-5,15H2,1-3H3,(H2,16,22)(H,17,23)(H,18,24)(H,20,21)/t7-,8+,9+,11-/m1/s1
InChIKeyYYQKCFYYXCNZBQ-UYAYMFIHSA-N
XLogP-2.33
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.38
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18300795
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18300808
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-sulfanylethyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 22703964
2-[[2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 22703579
4-[[3-carboxy-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoic acid
CID 22653351
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22656393
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18300391
3-amino-4-[[1-[[4-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18247759
(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 71351306
3-[(2-amino-3-hydroxypropanoyl)amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18223857
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22703286

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid (CID 167012827) is (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(N)=O)[C@@H](C)O.
What is the InChIKey of (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid?
The InChIKey is YYQKCFYYXCNZBQ-UYAYMFIHSA-N. The full InChI is InChI=1S/C14H26N4O6/c1-6(2)4-8(15)13(23)17-9(5-10(20)21)14(24)18-11(7(3)19)12(16)22/h6-9,11,19H,4-5,15H2,1-3H3,(H2,16,22)(H,17,23)(H,18,24)(H,20,21)/t7-,8+,9+,11-/m1/s1.
What are the key properties of (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid has a molecular weight of 346.38 g/mol, XLogP of -2.33, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2R,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 167012827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).