(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid

C16H17NO4 — CID 70079088

IUPAC(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid
SMILESCC(C)(O)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H17NO4/c1-16(2,21)13(15(19)20)17-14(18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13,21H,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyIVSQHSAFULQRPO-CYBMUJFWSA-N
MW287.31 g/mol
LogP1.79
Rot. Bonds4

About (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid

(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid (PubChem CID 70079088) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid
PubChem CID70079088
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid
SMILESCC(C)(O)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C16H17NO4/c1-16(2,21)13(15(19)20)17-14(18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13,21H,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1
InChIKeyIVSQHSAFULQRPO-CYBMUJFWSA-N
XLogP1.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-(naphthalene-2-carbonylamino)butanoic acid
CID 16777702
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
N-(1-bromo-4,4-dimethylpentan-3-yl)naphthalene-2-carboxamide
CID 106356124
N-(1-bromopropan-2-yl)naphthalene-2-carboxamide
CID 114310701
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
(2S)-2-(naphthalene-2-carbonylamino)pentanedioic acid
CID 54513086
naphthalene-2-carboxylic acid
CID 175967775
N-(dicyclopropylmethyl)naphthalene-2-carboxamide
CID 18146384
3-methyl-3-(naphthalene-2-carbonylamino)butanoic acid
CID 64672120
(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
N-(1-hydroxy-2-methylpropan-2-yl)naphthalene-2-carboxamide
CID 639967

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid (CID 70079088) is (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid is CC(C)(O)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid?
The InChIKey is IVSQHSAFULQRPO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO4/c1-16(2,21)13(15(19)20)17-14(18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,13,21H,1-2H3,(H,17,18)(H,19,20)/t13-/m1/s1.
What are the key properties of (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid?
(2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid has a molecular weight of 287.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-3-methyl-2-(naphthalene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 70079088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).