(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

C17H17NO5 — CID 12681284

IUPAC(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NC(=O)c2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C17H17NO5/c1-23-15-10-11(7-8-14(15)19)9-13(17(21)22)18-16(20)12-5-3-2-4-6-12/h2-8,10,13,19H,9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyODTCNJWUFHCFJB-ZDUSSCGKSA-N
MW315.33 g/mol
LogP1.83
Rot. Bonds6

About (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid

(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (PubChem CID 12681284) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
PubChem CID12681284
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
SMILESCOc1cc(C[C@H](NC(=O)c2ccccc2)C(=O)O)ccc1O
InChIInChI=1S/C17H17NO5/c1-23-15-10-11(7-8-14(15)19)9-13(17(21)22)18-16(20)12-5-3-2-4-6-12/h2-8,10,13,19H,9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1
InChIKeyODTCNJWUFHCFJB-ZDUSSCGKSA-N
XLogP1.83
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
2-hydroxyethyl (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 10861285
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
3-(4-hydroxy-3-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83955199
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452
3-(4-hydroxy-3-methoxyphenyl)-2-methoxypropanoic acid
CID 18443662
2-benzamido-3-[4-(dimethylamino)phenyl]propanoic acid
CID 54792366
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid (CID 12681284) is (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is COc1cc(C[C@H](NC(=O)c2ccccc2)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
The InChIKey is ODTCNJWUFHCFJB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO5/c1-23-15-10-11(7-8-14(15)19)9-13(17(21)22)18-16(20)12-5-3-2-4-6-12/h2-8,10,13,19H,9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid?
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid has a molecular weight of 315.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 12681284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).