(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid

C19H23NO4 — CID 101046831

IUPAC(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESCOc1ccc([C@@H](O)C[C@@H](N[C@H](C)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4/c1-13(14-6-4-3-5-7-14)20-17(19(22)23)12-18(21)15-8-10-16(24-2)11-9-15/h3-11,13,17-18,20-21H,12H2,1-2H3,(H,22,23)/t13-,17-,18+/m1/s1
InChIKeyWEKMXMNFLDQLDV-XWIAVFTESA-N
MW329.40 g/mol
LogP2.92
Rot. Bonds8

About (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid

(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid (PubChem CID 101046831) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid
PubChem CID101046831
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid
SMILESCOc1ccc([C@@H](O)C[C@@H](N[C@H](C)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H23NO4/c1-13(14-6-4-3-5-7-14)20-17(19(22)23)12-18(21)15-8-10-16(24-2)11-9-15/h3-11,13,17-18,20-21H,12H2,1-2H3,(H,22,23)/t13-,17-,18+/m1/s1
InChIKeyWEKMXMNFLDQLDV-XWIAVFTESA-N
XLogP2.92
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid with MolForge

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Related Compounds

2-(4-methoxyphenyl)-2-(1-phenylethylamino)acetic acid
CID 82344765
(2R)-4-(4-methoxyanilino)-4-oxo-2-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 2140619
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanol
CID 60766376
(1S,2R)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-1-phenylpropan-1-ol
CID 118706367
(2R)-3-fluoro-2-(1-phenylethylamino)propanoic acid
CID 71360379
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
(2S)-2-[1-(4-methoxyphenyl)ethylamino]-2-phenylethanol
CID 103784104
(2S)-N-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 9248611
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
methyl (2S)-2-[(S)-(4-methoxyphenyl)-[[(1R)-1-phenylethyl]amino]methyl]-3-methylbutanoate
CID 102251917
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The IUPAC name of (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid (CID 101046831) is (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid.
What is the SMILES notation for (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The canonical SMILES for (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid is COc1ccc([C@@H](O)C[C@@H](N[C@H](C)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
The InChIKey is WEKMXMNFLDQLDV-XWIAVFTESA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(14-6-4-3-5-7-14)20-17(19(22)23)12-18(21)15-8-10-16(24-2)11-9-15/h3-11,13,17-18,20-21H,12H2,1-2H3,(H,22,23)/t13-,17-,18+/m1/s1.
What are the key properties of (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid?
(2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-4-(4-methoxyphenyl)-2-[[(1R)-1-phenylethyl]amino]butanoic acid is sourced from PubChem (CID 101046831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).