(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid

C33H37NO5 — CID 58545798

IUPAC(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccc(C4CCCCC4)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C33H37NO5/c1-33(2,3)27-17-15-25(16-18-27)30(35)34-29(31(36)37)21-22-9-19-28(20-10-22)39-32(38)26-13-11-24(12-14-26)23-7-5-4-6-8-23/h9-20,23,29H,4-8,21H2,1-3H3,(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyKMQXJGCISHCOLN-LJAQVGFWSA-N
MW527.66 g/mol
LogP6.68
Rot. Bonds8

About (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid

(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid (PubChem CID 58545798) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
PubChem CID58545798
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccc(C4CCCCC4)cc3)cc2)C(=O)O)cc1
InChIInChI=1S/C33H37NO5/c1-33(2,3)27-17-15-25(16-18-27)30(35)34-29(31(36)37)21-22-9-19-28(20-10-22)39-32(38)26-13-11-24(12-14-26)23-7-5-4-6-8-23/h9-20,23,29H,4-8,21H2,1-3H3,(H,34,35)(H,36,37)/t29-/m0/s1
InChIKeyKMQXJGCISHCOLN-LJAQVGFWSA-N
XLogP6.68
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
CID 58546052
(2S)-2-[(4-cyclopentyloxybenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764375
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
(2S)-3-(4-cyclobutylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 155588216
(2S)-3-[4-(4-heptoxybenzoyl)oxyphenyl]-2-[(4-methoxycarbonylbenzoyl)amino]propanoic acid
CID 54764371
[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate
CID 58546053
(2S)-3-(4-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 172894241
(2S)-2-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 58545669
2-[(4-tert-butylbenzoyl)amino]-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 154072458
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-[4-(4-heptoxybenzoyl)oxyphenyl]propanoic acid
CID 54764455
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid (CID 58545798) is (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccc(C4CCCCC4)cc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid?
The InChIKey is KMQXJGCISHCOLN-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H37NO5/c1-33(2,3)27-17-15-25(16-18-27)30(35)34-29(31(36)37)21-22-9-19-28(20-10-22)39-32(38)26-13-11-24(12-14-26)23-7-5-4-6-8-23/h9-20,23,29H,4-8,21H2,1-3H3,(H,34,35)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid?
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid has a molecular weight of 527.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid is sourced from PubChem (CID 58545798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).