(2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

C19H21NO4 — CID 171356060

IUPAC(2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](NC(=O)[C@@H](O)c2ccccc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-12-8-10-14(11-9-12)16(13(2)19(23)24)20-18(22)17(21)15-6-4-3-5-7-15/h3-11,13,16-17,21H,1-2H3,(H,20,22)(H,23,24)/t13-,16+,17+/m1/s1
InChIKeyAAXNQDQDUXTSTL-COXVUDFISA-N
MW327.38 g/mol
LogP2.61
Rot. Bonds6

About (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid

(2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (PubChem CID 171356060) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
PubChem CID171356060
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@@H](NC(=O)[C@@H](O)c2ccccc2)[C@@H](C)C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-12-8-10-14(11-9-12)16(13(2)19(23)24)20-18(22)17(21)15-6-4-3-5-7-15/h3-11,13,16-17,21H,1-2H3,(H,20,22)(H,23,24)/t13-,16+,17+/m1/s1
InChIKeyAAXNQDQDUXTSTL-COXVUDFISA-N
XLogP2.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid (CID 171356060) is (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@@H](NC(=O)[C@@H](O)c2ccccc2)[C@@H](C)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
The InChIKey is AAXNQDQDUXTSTL-COXVUDFISA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-8-10-14(11-9-12)16(13(2)19(23)24)20-18(22)17(21)15-6-4-3-5-7-15/h3-11,13,16-17,21H,1-2H3,(H,20,22)(H,23,24)/t13-,16+,17+/m1/s1.
What are the key properties of (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid?
(2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 171356060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).