(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid

C24H26ClF3N2O6 — CID 172569217

IUPAC(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H26ClF3N2O6/c1-23(2,3)36-22(35)29-16(12-13-8-5-4-6-9-13)19(31)20(32)30-18(21(33)34)14-10-7-11-15(17(14)25)24(26,27)28/h4-11,16,18-19,31H,12H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t16-,18-,19+/m1/s1
InChIKeyNOPSUXVKYRCICY-QRQLOZEOSA-N
MW530.93 g/mol
LogP4.10
Rot. Bonds8

About (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid

(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid (PubChem CID 172569217) has the molecular formula C24H26ClF3N2O6 and a molecular weight of 530.93 g/mol. Its IUPAC name is (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
PubChem CID172569217
Molecular FormulaC24H26ClF3N2O6
Molecular Weight530.93 g/mol
Exact Mass530.14
IUPAC Name(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C24H26ClF3N2O6/c1-23(2,3)36-22(35)29-16(12-13-8-5-4-6-9-13)19(31)20(32)30-18(21(33)34)14-10-7-11-15(17(14)25)24(26,27)28/h4-11,16,18-19,31H,12H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t16-,18-,19+/m1/s1
InChIKeyNOPSUXVKYRCICY-QRQLOZEOSA-N
XLogP4.10
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.93
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569176
tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
CID 172569367
tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate;ethane
CID 172569366
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 24903485
(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 172569492
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
tert-butyl N-[(2S,3R)-4,4-difluoro-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22846097

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
The IUPAC name of (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid (CID 172569217) is (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
The canonical SMILES for (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
The InChIKey is NOPSUXVKYRCICY-QRQLOZEOSA-N. The full InChI is InChI=1S/C24H26ClF3N2O6/c1-23(2,3)36-22(35)29-16(12-13-8-5-4-6-9-13)19(31)20(32)30-18(21(33)34)14-10-7-11-15(17(14)25)24(26,27)28/h4-11,16,18-19,31H,12H2,1-3H3,(H,29,35)(H,30,32)(H,33,34)/t16-,18-,19+/m1/s1.
What are the key properties of (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid?
(2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid has a molecular weight of 530.93 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-3-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid is sourced from PubChem (CID 172569217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).