(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid

C30H33NO5 — CID 66912825

IUPAC(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)O)c1cccc(OCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C30H33NO5/c32-29(31-28(30(33)34)18-22-8-3-1-4-9-22)25-12-7-13-27(19-25)36-21-24-14-16-26(17-15-24)35-20-23-10-5-2-6-11-23/h2,5-7,10-17,19,22,28H,1,3-4,8-9,18,20-21H2,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyKETNCNOBIWWLQH-NDEPHWFRSA-N
MW487.60 g/mol
LogP6.00
Rot. Bonds11

About (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid

(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid (PubChem CID 66912825) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
PubChem CID66912825
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](CC1CCCCC1)C(=O)O)c1cccc(OCc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C30H33NO5/c32-29(31-28(30(33)34)18-22-8-3-1-4-9-22)25-12-7-13-27(19-25)36-21-24-14-16-26(17-15-24)35-20-23-10-5-2-6-11-23/h2,5-7,10-17,19,22,28H,1,3-4,8-9,18,20-21H2,(H,31,32)(H,33,34)/t28-/m0/s1
InChIKeyKETNCNOBIWWLQH-NDEPHWFRSA-N
XLogP6.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-3-cyclohexyl-2-(naphthalene-2-carbonylamino)propanoic acid
CID 121414201
3-cyclopropyl-2-[[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]amino]propanoic acid
CID 120535893
(2S)-3-cyclohexyl-2-[[3-[2-(3-methylquinoxalin-2-yl)oxyethoxy]benzoyl]amino]propanoic acid
CID 66912894
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
3-cyclopropyl-2-[(6-phenylmethoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535706
2-[(6-phenylmethoxynaphthalene-2-carbonyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 58677474
(2S)-3-cyclohexyl-2-[(3-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 23383098
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
methyl (2S)-3-phenyl-2-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoate
CID 66912841
2-[[3-[(3-methylphenyl)methoxy]benzoyl]amino]butanoic acid
CID 119223350
N-[4-cyclohexyl-1-[ethyl-(5-phenylmethoxy-2,3-dihydroindol-1-yl)amino]-1-oxobutan-2-yl]-3-methoxybenzamide
CID 69195125
N-cyclohexyl-3-phenylmethoxybenzenecarbothioamide
CID 2236040

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid (CID 66912825) is (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid is O=C(N[C@@H](CC1CCCCC1)C(=O)O)c1cccc(OCc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid?
The InChIKey is KETNCNOBIWWLQH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33NO5/c32-29(31-28(30(33)34)18-22-8-3-1-4-9-22)25-12-7-13-27(19-25)36-21-24-14-16-26(17-15-24)35-20-23-10-5-2-6-11-23/h2,5-7,10-17,19,22,28H,1,3-4,8-9,18,20-21H2,(H,31,32)(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid?
(2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid has a molecular weight of 487.60 g/mol, XLogP of 6.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclohexyl-2-[[3-[(4-phenylmethoxyphenyl)methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 66912825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).