4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

C15H21NO4 — CID 107862064

IUPAC4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,14(19)20)9-13(18)16-12(10-17)8-11-6-4-3-5-7-11/h3-7,12,17H,8-10H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyWIJZBIMODCOSOG-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.21
Rot. Bonds7

About 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 107862064) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID107862064
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,14(19)20)9-13(18)16-12(10-17)8-11-6-4-3-5-7-11/h3-7,12,17H,8-10H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1
InChIKeyWIJZBIMODCOSOG-LBPRGKRZSA-N
XLogP1.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 95040090
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4,4-trimethylpentanamide
CID 107861443
(2R)-4-[(3-carboxy-3-methylbutanoyl)amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 126724250
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxyacetamide
CID 101173549
2-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methylpropanamide
CID 15660575
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
6-amino-N-(1-hydroxy-3-phenylpropan-2-yl)-4,4-dimethylhexanamide
CID 65291089
3-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5,5-dimethylhexanamide
CID 107863107
N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide
CID 114300429
3-(dimethylamino)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 107861208
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(2-methylphenyl)acetamide
CID 102673740

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 107862064) is 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)N[C@H](CO)Cc1ccccc1)C(=O)O.
What is the InChIKey of 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WIJZBIMODCOSOG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,14(19)20)9-13(18)16-12(10-17)8-11-6-4-3-5-7-11/h3-7,12,17H,8-10H2,1-2H3,(H,16,18)(H,19,20)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107862064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).