(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C39H36ClFN2O4 — CID 58717673

IUPAC(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(CNc2ccc(Oc3ccc(F)c(Cl)c3)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C39H36ClFN2O4/c1-39(2,3)29-15-11-26(12-16-29)24-42-35-20-18-30(47-31-17-19-34(41)33(40)23-31)22-32(35)37(44)43-36(38(45)46)21-25-9-13-28(14-10-25)27-7-5-4-6-8-27/h4-20,22-23,36,42H,21,24H2,1-3H3,(H,43,44)(H,45,46)/t36-/m0/s1
InChIKeyFQGNBRMWQDBOTA-BHVANESWSA-N
MW651.18 g/mol
LogP9.27
Rot. Bonds11

About (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717673) has the molecular formula C39H36ClFN2O4 and a molecular weight of 651.18 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717673
Molecular FormulaC39H36ClFN2O4
Molecular Weight651.18 g/mol
Exact Mass650.23
IUPAC Name(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(CNc2ccc(Oc3ccc(F)c(Cl)c3)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1
InChIInChI=1S/C39H36ClFN2O4/c1-39(2,3)29-15-11-26(12-16-29)24-42-35-20-18-30(47-31-17-19-34(41)33(40)23-31)22-32(35)37(44)43-36(38(45)46)21-25-9-13-28(14-10-25)27-7-5-4-6-8-27/h4-20,22-23,36,42H,21,24H2,1-3H3,(H,43,44)(H,45,46)/t36-/m0/s1
InChIKeyFQGNBRMWQDBOTA-BHVANESWSA-N
XLogP9.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.18
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
CID 58717951
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-2-[[5-(3-chloro-4-fluorophenyl)pyridine-2-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718071
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
CID 58717542
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
2-[[5-(4-tert-butylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-1-ium-1-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 68871133
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
CID 67555761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58717673) is (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is CC(C)(C)c1ccc(CNc2ccc(Oc3ccc(F)c(Cl)c3)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is FQGNBRMWQDBOTA-BHVANESWSA-N. The full InChI is InChI=1S/C39H36ClFN2O4/c1-39(2,3)29-15-11-26(12-16-29)24-42-35-20-18-30(47-31-17-19-34(41)33(40)23-31)22-32(35)37(44)43-36(38(45)46)21-25-9-13-28(14-10-25)27-7-5-4-6-8-27/h4-20,22-23,36,42H,21,24H2,1-3H3,(H,43,44)(H,45,46)/t36-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 651.18 g/mol, XLogP of 9.27, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).