(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid

C15H21NO3 — CID 104983118

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,3)14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyAVHSSMIUGKAPQA-LBPRGKRZSA-N
MW263.34 g/mol
LogP2.23
Rot. Bonds5

About (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid

(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid (PubChem CID 104983118) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
PubChem CID104983118
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,3)14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyAVHSSMIUGKAPQA-LBPRGKRZSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335
2,2-dimethyl-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 51374320
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
CID 135742479
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
2-methyl-4-phenylbutanoic acid
CID 66896591
2,2-dimethyl-N-[(2R)-3-oxo-1-phenylpentan-2-yl]propanamide
CID 67704235

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid (CID 104983118) is (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid is CC(C)(C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid?
The InChIKey is AVHSSMIUGKAPQA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 104983118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).