(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid

C12H17NO2 — CID 102133379

IUPAC(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](N)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10-11H,13H2,1-2H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyGZLPAPNFANPLMD-WDEREUQCSA-N
MW207.27 g/mol
LogP2.04
Rot. Bonds4

About (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid

(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid (PubChem CID 102133379) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
PubChem CID102133379
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)[C@H](N)c1ccccc1
InChIInChI=1S/C12H17NO2/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10-11H,13H2,1-2H3,(H,14,15)/t10-,11+/m0/s1
InChIKeyGZLPAPNFANPLMD-WDEREUQCSA-N
XLogP2.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid
CID 116945232
(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 134926323
2-[(3-amino-2-methyl-3-phenylpropanoyl)-methylamino]propanoic acid
CID 80552081
ethyl (2R,3S)-3-amino-2-methyl-3-phenylpropanoate
CID 142202479
(2S,3S)-3-amino-2-hydroxy-3-phenylpropanoic acid;methane
CID 159519060
methyl (2S)-2-[(S)-fluoro(phenyl)methyl]-3-methylbutanoate
CID 23234245
3-amino-N-carbamoyl-2-methyl-3-phenylpropanamide
CID 80552689
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
3-amino-N-ethylsulfonyl-2-methyl-3-phenylpropanamide
CID 103307056
3-amino-2-methyl-3-phenyl-N-(1-phenylethyl)propanamide;hydrochloride
CID 119669700
(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
CID 67781255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid (CID 102133379) is (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)[C@H](N)c1ccccc1.
What is the InChIKey of (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid?
The InChIKey is GZLPAPNFANPLMD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H17NO2/c1-8(2)10(12(14)15)11(13)9-6-4-3-5-7-9/h3-8,10-11H,13H2,1-2H3,(H,14,15)/t10-,11+/m0/s1.
What are the key properties of (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid?
(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 102133379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).