(2S)-2-amino-3-hydroxy-2-methylhexanoic acid

C7H15NO3 — CID 45086731

IUPAC(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
SMILESCCCC(O)[C@](C)(N)C(=O)O
InChIInChI=1S/C7H15NO3/c1-3-4-5(9)7(2,8)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/t5?,7-/m0/s1
InChIKeyWPJLYINSRJLMBZ-MSZQBOFLSA-N
MW161.20 g/mol
LogP-0.05
Rot. Bonds4

About (2S)-2-amino-3-hydroxy-2-methylhexanoic acid

(2S)-2-amino-3-hydroxy-2-methylhexanoic acid (PubChem CID 45086731) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-2-methylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
PubChem CID45086731
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(2S)-2-amino-3-hydroxy-2-methylhexanoic acid
SMILESCCCC(O)[C@](C)(N)C(=O)O
InChIInChI=1S/C7H15NO3/c1-3-4-5(9)7(2,8)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/t5?,7-/m0/s1
InChIKeyWPJLYINSRJLMBZ-MSZQBOFLSA-N
XLogP-0.05
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-2-amino-3-hydroxy-2-methyloctanoic acid
CID 44817672
(3R)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380206
(3S)-3-hydroxy-2,2-dimethylhexanoic acid
CID 45380205
2-hydroxypentane-1,1,1-tricarboxylic acid
CID 175083274
(2S)-2-amino-3-ethyl-2-methylpentanoic acid;hydrochloride
CID 165389637
2,3-diamino-2-methylpentanoic acid
CID 174904940
3-acetyl-2,2-diaminohexanoic acid
CID 150322256
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
(2S)-2-amino-3-hydroxy-2,4-dimethylpentanoic acid
CID 45086732
2-amino-5-hydroxy-3-(2-hydroxypropyl)-2-methylhexanoic acid
CID 175971387
2-chloro-2-methylhexan-3-ol
CID 130124789
2-amino-3-ethyl-2,4-dimethyl-4-sulfanylpentanoic acid
CID 123718615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-2-methylhexanoic acid?
The IUPAC name of (2S)-2-amino-3-hydroxy-2-methylhexanoic acid (CID 45086731) is (2S)-2-amino-3-hydroxy-2-methylhexanoic acid.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-2-methylhexanoic acid?
The canonical SMILES for (2S)-2-amino-3-hydroxy-2-methylhexanoic acid is CCCC(O)[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-hydroxy-2-methylhexanoic acid?
The InChIKey is WPJLYINSRJLMBZ-MSZQBOFLSA-N. The full InChI is InChI=1S/C7H15NO3/c1-3-4-5(9)7(2,8)6(10)11/h5,9H,3-4,8H2,1-2H3,(H,10,11)/t5?,7-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-2-methylhexanoic acid?
(2S)-2-amino-3-hydroxy-2-methylhexanoic acid has a molecular weight of 161.20 g/mol, XLogP of -0.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-2-methylhexanoic acid is sourced from PubChem (CID 45086731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).