(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

C31H28F3N3O6S — CID 59901420

IUPAC(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C31H28F3N3O6S/c1-43-27-15-12-23(17-28(27)44(41,42)37-26(18-29(38)39)21-6-3-2-4-7-21)22-8-5-9-25(16-22)36-30(40)35-19-20-10-13-24(14-11-20)31(32,33)34/h2-17,26,37H,18-19H2,1H3,(H,38,39)(H2,35,36,40)/t26-/m1/s1
InChIKeyCKGIDAXHSDXCTI-AREMUKBSSA-N
MW627.64 g/mol
LogP6.20
Rot. Bonds11

About (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid

(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 59901420) has the molecular formula C31H28F3N3O6S and a molecular weight of 627.64 g/mol. Its IUPAC name is (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID59901420
Molecular FormulaC31H28F3N3O6S
Molecular Weight627.64 g/mol
Exact Mass627.17
IUPAC Name(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1
InChIInChI=1S/C31H28F3N3O6S/c1-43-27-15-12-23(17-28(27)44(41,42)37-26(18-29(38)39)21-6-3-2-4-7-21)22-8-5-9-25(16-22)36-30(40)35-19-20-10-13-24(14-11-20)31(32,33)34/h2-17,26,37H,18-19H2,1H3,(H,38,39)(H2,35,36,40)/t26-/m1/s1
InChIKeyCKGIDAXHSDXCTI-AREMUKBSSA-N
XLogP6.20
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.64
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092808
(3R)-3-phenyl-3-[[3-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]propanoic acid
CID 59901447
3-[[5-[3-(butylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092933
(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
CID 142000263
3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
methyl 3-[[2-methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 22092994
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid (CID 59901420) is (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)cc1S(=O)(=O)N[C@H](CC(=O)O)c1ccccc1.
What is the InChIKey of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is CKGIDAXHSDXCTI-AREMUKBSSA-N. The full InChI is InChI=1S/C31H28F3N3O6S/c1-43-27-15-12-23(17-28(27)44(41,42)37-26(18-29(38)39)21-6-3-2-4-7-21)22-8-5-9-25(16-22)36-30(40)35-19-20-10-13-24(14-11-20)31(32,33)34/h2-17,26,37H,18-19H2,1H3,(H,38,39)(H2,35,36,40)/t26-/m1/s1.
What are the key properties of (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid?
(3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 627.64 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-methoxy-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 59901420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).