(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid

C16H34N2O6 — CID 157049939

IUPAC(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](N)[C@@H](O)CC(=O)O.CC(C)C[C@H](N)[C@@H](O)CC(=O)O
InChIInChI=1S/2C8H17NO3/c2*1-5(2)3-6(9)7(10)4-8(11)12/h2*5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t2*6-,7-/m00/s1
InChIKeyAABPQXARUSDVOR-USNXXZSXSA-N
MW350.46 g/mol
LogP0.39
Rot. Bonds10

About (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid (PubChem CID 157049939) has the molecular formula C16H34N2O6 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
PubChem CID157049939
Molecular FormulaC16H34N2O6
Molecular Weight350.46 g/mol
Exact Mass350.24
IUPAC Name(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
SMILESCC(C)C[C@H](N)[C@@H](O)CC(=O)O.CC(C)C[C@H](N)[C@@H](O)CC(=O)O
InChIInChI=1S/2C8H17NO3/c2*1-5(2)3-6(9)7(10)4-8(11)12/h2*5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t2*6-,7-/m00/s1
InChIKeyAABPQXARUSDVOR-USNXXZSXSA-N
XLogP0.39
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 50.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid;2-(trimethylazaniumyl)acetate
CID 87203953
(3S,4S)-4-amino-3-[(3S,4S)-4-amino-3-hydroxy-6-methylheptanoyl]oxy-6-methylheptanoic acid
CID 87404801
4-amino-6-methylheptan-3-ol;carbonic acid
CID 88724279
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
(3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 14753776
3-amino-4,5,7-trimethyloctanoic acid
CID 11435610
[(2S,3S)-1-carboxy-2-hydroxy-5-methylhexan-3-yl]azanide;osmium(1+)
CID 175753932
(3S,4S)-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoic acid
CID 88665450
azane;(3S,4S)-4-hydrazinyl-3-hydroxy-6-methylheptanoic acid
CID 158383672
3-amino-5-methylhexane-1,2-diol
CID 85255378
(3S,4S,9S)-4,9-diamino-5,8-dihydroxy-3,11-dimethyldodecan-6-one
CID 18610389
sodium (3S,4S)-4-amino-3-hydroxyheptanoic acid
CID 175692011

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid (CID 157049939) is (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid is CC(C)C[C@H](N)[C@@H](O)CC(=O)O.CC(C)C[C@H](N)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid?
The InChIKey is AABPQXARUSDVOR-USNXXZSXSA-N. The full InChI is InChI=1S/2C8H17NO3/c2*1-5(2)3-6(9)7(10)4-8(11)12/h2*5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t2*6-,7-/m00/s1.
What are the key properties of (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid?
(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid has a molecular weight of 350.46 g/mol, XLogP of 0.39, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid is sourced from PubChem (CID 157049939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).