(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid

C33H30ClF3N2O5 — CID 58717542

IUPAC(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
SMILESCCN(CC)c1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)cc1)C(=O)O
InChIInChI=1S/C33H30ClF3N2O5/c1-3-39(4-2)30-17-12-24(34)20-28(30)31(40)38-29(32(41)42)18-21-8-10-22(11-9-21)23-6-5-7-27(19-23)43-25-13-15-26(16-14-25)44-33(35,36)37/h5-17,19-20,29H,3-4,18H2,1-2H3,(H,38,40)(H,41,42)/t29-/m0/s1
InChIKeyCEYHYENHOFJGTE-LJAQVGFWSA-N
MW627.06 g/mol
LogP7.97
Rot. Bonds12

About (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid

(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid (PubChem CID 58717542) has the molecular formula C33H30ClF3N2O5 and a molecular weight of 627.06 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
PubChem CID58717542
Molecular FormulaC33H30ClF3N2O5
Molecular Weight627.06 g/mol
Exact Mass626.18
IUPAC Name(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid
SMILESCCN(CC)c1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)cc1)C(=O)O
InChIInChI=1S/C33H30ClF3N2O5/c1-3-39(4-2)30-17-12-24(34)20-28(30)31(40)38-29(32(41)42)18-21-8-10-22(11-9-21)23-6-5-7-27(19-23)43-25-13-15-26(16-14-25)44-33(35,36)37/h5-17,19-20,29H,3-4,18H2,1-2H3,(H,38,40)(H,41,42)/t29-/m0/s1
InChIKeyCEYHYENHOFJGTE-LJAQVGFWSA-N
XLogP7.97
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.06
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
(2S)-2-[[5-chloro-2-(naphthalen-1-ylmethylamino)benzoyl]amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoic acid
CID 58717951
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
(2S)-2-[[5-chloro-2-(N-(4-phenylbenzoyl)-4-propan-2-yloxyanilino)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718042
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
(2S)-2-[[2-[(4-tert-butylphenyl)methylamino]-5-(3-chloro-4-fluorophenoxy)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717673
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 58717776
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid (CID 58717542) is (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid is CCN(CC)c1ccc(Cl)cc1C(=O)N[C@@H](Cc1ccc(-c2cccc(Oc3ccc(OC(F)(F)F)cc3)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
The InChIKey is CEYHYENHOFJGTE-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H30ClF3N2O5/c1-3-39(4-2)30-17-12-24(34)20-28(30)31(40)38-29(32(41)42)18-21-8-10-22(11-9-21)23-6-5-7-27(19-23)43-25-13-15-26(16-14-25)44-33(35,36)37/h5-17,19-20,29H,3-4,18H2,1-2H3,(H,38,40)(H,41,42)/t29-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid?
(2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid has a molecular weight of 627.06 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-(diethylamino)benzoyl]amino]-3-[4-[3-[4-(trifluoromethoxy)phenoxy]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 58717542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).