(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid

C24H28N2O5 — CID 97337594

IUPAC(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@H](CNC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H28N2O5/c1-31-21-13-6-5-11-18(21)15-19(24(29)30)16-25-22(27)20-12-7-8-14-26(20)23(28)17-9-3-2-4-10-17/h2-6,9-11,13,19-20H,7-8,12,14-16H2,1H3,(H,25,27)(H,29,30)/t19-,20+/m1/s1
InChIKeyLCOAONJAMVWDKR-UXHICEINSA-N
MW424.50 g/mol
LogP2.75
Rot. Bonds8

About (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid

(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 97337594) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID97337594
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@H](CNC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C24H28N2O5/c1-31-21-13-6-5-11-18(21)15-19(24(29)30)16-25-22(27)20-12-7-8-14-26(20)23(28)17-9-3-2-4-10-17/h2-6,9-11,13,19-20H,7-8,12,14-16H2,1H3,(H,25,27)(H,29,30)/t19-,20+/m1/s1
InChIKeyLCOAONJAMVWDKR-UXHICEINSA-N
XLogP2.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111
(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 124686598
2-[(2-methoxyphenyl)methyl]-3-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108247
(2S)-1-benzoyl-N-methoxypyrrolidine-2-carboxamide
CID 11345650
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
1-benzoyl-N-(3-hydroxy-4-methylpentyl)piperidine-2-carboxamide
CID 111461020
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535
N-(2-amino-2-phenylethyl)-1-benzoylpyrrolidine-2-carboxamide;hydrochloride
CID 119529228
1-benzoyl-N-[4-(2-methoxyphenyl)-1,3-dimethylpyrazol-5-yl]piperidine-2-carboxamide
CID 134697760
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
(2R)-1-[2-(2-methoxyphenyl)acetyl]piperidine-2-carboxylic acid
CID 79034352
N-(3-aminobutyl)-1-benzoylpyrrolidine-2-carboxamide
CID 119498752

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid (CID 97337594) is (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1C[C@H](CNC(=O)[C@@H]1CCCCN1C(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is LCOAONJAMVWDKR-UXHICEINSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-31-21-13-6-5-11-18(21)15-19(24(29)30)16-25-22(27)20-12-7-8-14-26(20)23(28)17-9-3-2-4-10-17/h2-6,9-11,13,19-20H,7-8,12,14-16H2,1H3,(H,25,27)(H,29,30)/t19-,20+/m1/s1.
What are the key properties of (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 424.50 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 97337594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).