(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid

C13H19NO2 — CID 70280028

IUPAC(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid
SMILESCC(N[C@@H](C)[C@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-9(13(15)16)10(2)14-11(3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,15,16)/t9-,10-,11?/m0/s1
InChIKeyFLQSSKCJUSEVCW-QRHSGQBVSA-N
MW221.30 g/mol
LogP2.45
Rot. Bonds5

About (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid

(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid (PubChem CID 70280028) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid
PubChem CID70280028
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid
SMILESCC(N[C@@H](C)[C@H](C)C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO2/c1-9(13(15)16)10(2)14-11(3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,15,16)/t9-,10-,11?/m0/s1
InChIKeyFLQSSKCJUSEVCW-QRHSGQBVSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(3-bromophenyl)ethylamino]-2-methylbutanoic acid
CID 79391958
2-(1-phenylethylamino)propanoic acid;hydrochloride
CID 75479950
3-[1-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 79391328
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
2-methyl-3-(1-phenylpropan-2-ylamino)butanoic acid
CID 79398614
2-methyl-3-phenylbutanoic acid
CID 29759
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
carbon monoxide;chromium;N-[(1R)-1-phenylethyl]acetamide
CID 14362564
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
(2R)-2-phenyl-2-[[(1S)-1-phenylethyl]amino]acetamide
CID 33398197
N-methyl-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 63866912

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid?
The IUPAC name of (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid (CID 70280028) is (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid.
What is the SMILES notation for (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid?
The canonical SMILES for (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid is CC(N[C@@H](C)[C@H](C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid?
The InChIKey is FLQSSKCJUSEVCW-QRHSGQBVSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(13(15)16)10(2)14-11(3)12-7-5-4-6-8-12/h4-11,14H,1-3H3,(H,15,16)/t9-,10-,11?/m0/s1.
What are the key properties of (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid?
(2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-3-(1-phenylethylamino)butanoic acid is sourced from PubChem (CID 70280028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).