(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid

C15H21NO4 — CID 103019335

IUPAC(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
SMILESCOC(C)(C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,20-3)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
InChIKeyGEHJJWXYLOHAPG-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.61
Rot. Bonds7

About (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid

(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid (PubChem CID 103019335) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
PubChem CID103019335
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
SMILESCOC(C)(C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,20-3)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
InChIKeyGEHJJWXYLOHAPG-LBPRGKRZSA-N
XLogP1.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylcarbamoylamino]-4-phenylbutanoic acid
CID 135742479
(2S)-2-[(3-amino-2-methoxypropanoyl)amino]-4-phenylbutanoic acid
CID 106114004
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methoxy-2-methylpropanoyl)amino]propanoic acid
CID 103018424
(2R)-2-(2-methylpropoxycarbonylamino)-4-phenylbutanoic acid
CID 58474049
(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
CID 104983226
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-phenylbutanoic acid
CID 10850225
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390812
(2S)-2-(pentan-3-ylcarbamoylamino)-4-phenylbutanoic acid
CID 104983577
2-methyl-4-phenylbutanoic acid
CID 66896591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid (CID 103019335) is (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid is COC(C)(C)C(=O)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid?
The InChIKey is GEHJJWXYLOHAPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,20-3)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-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid?
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid is sourced from PubChem (CID 103019335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).