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

C18H23NO4 — CID 124686598

IUPAC(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@@H](CNC(=O)[C@H]1CC=CCC1)C(=O)O
InChIInChI=1S/C18H23NO4/c1-23-16-10-6-5-9-14(16)11-15(18(21)22)12-19-17(20)13-7-3-2-4-8-13/h2-3,5-6,9-10,13,15H,4,7-8,11-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1
InChIKeyYMYXSRTWQPLJMJ-ZFWWWQNUSA-N
MW317.38 g/mol
LogP2.41
Rot. Bonds7

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

(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 124686598) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID124686598
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1C[C@@H](CNC(=O)[C@H]1CC=CCC1)C(=O)O
InChIInChI=1S/C18H23NO4/c1-23-16-10-6-5-9-14(16)11-15(18(21)22)12-19-17(20)13-7-3-2-4-8-13/h2-3,5-6,9-10,13,15H,4,7-8,11-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1
InChIKeyYMYXSRTWQPLJMJ-ZFWWWQNUSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(cyclooctanecarbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533111
(2R)-2-[[[(2S)-1-benzoylpiperidine-2-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 97337594
2-[(2-methoxyphenyl)methyl]-3-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108247
N-[2-(2-methoxyphenoxy)ethyl]cyclohex-3-ene-1-carboxamide
CID 43009468
(1R)-N-[[2-(methoxymethyl)phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 32601690
(1R)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730507
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513
2-[(4-methoxypentanoylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533146
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
(1R)-N-[(2S)-2-(2-chlorophenyl)-2-methoxyethyl]cyclohex-3-ene-1-carboxamide
CID 99592280
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615
2-[[[1-(2-methoxyethyl)cyclopropanecarbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533166

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid (CID 124686598) is (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1C[C@@H](CNC(=O)[C@H]1CC=CCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is YMYXSRTWQPLJMJ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C18H23NO4/c1-23-16-10-6-5-9-14(16)11-15(18(21)22)12-19-17(20)13-7-3-2-4-8-13/h2-3,5-6,9-10,13,15H,4,7-8,11-12H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1.
What are the key properties of (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
(2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 317.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-cyclohex-3-ene-1-carbonyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 124686598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).