(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid

C15H21NO4 — CID 70050979

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyRFZPHIJPLIABQI-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.85
Rot. Bonds5

About (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid

(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 70050979) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
PubChem CID70050979
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](NC(=O)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-15(2,3)14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1
InChIKeyRFZPHIJPLIABQI-LBPRGKRZSA-N
XLogP1.85
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;(2S)-2-[[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid;methane
CID 160621097
2-(methoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 174445019
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
(2S)-2-[[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]amino]-3-(4-methoxyphenyl)propanoic acid
CID 14771981
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-(ethylamino)-1-(4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71154738
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid (CID 70050979) is (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid is COc1ccc(C[C@H](NC(=O)C(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is RFZPHIJPLIABQI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)14(19)16-12(13(17)18)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 70050979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).