(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid

C26H28ClF3N2O4 — CID 166473431

IUPAC(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2c(c1)N(C)CCO2)C(F)(F)F
InChIInChI=1S/C26H28ClF3N2O4/c1-14(26(28,29)30)24(17-6-8-22-21(12-17)32(2)9-10-36-22)25(35)31-20-11-16(5-7-19(20)27)18(13-23(33)34)15-3-4-15/h5-8,11-12,14-15,18,24H,3-4,9-10,13H2,1-2H3,(H,31,35)(H,33,34)/t14-,18+,24+/m1/s1
InChIKeyYOSVFBLPOCFWHM-OSDILXSKSA-N
MW524.97 g/mol
LogP6.06
Rot. Bonds8

About (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid

(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 166473431) has the molecular formula C26H28ClF3N2O4 and a molecular weight of 524.97 g/mol. Its IUPAC name is (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
PubChem CID166473431
Molecular FormulaC26H28ClF3N2O4
Molecular Weight524.97 g/mol
Exact Mass524.17
IUPAC Name(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid
SMILESC[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2c(c1)N(C)CCO2)C(F)(F)F
InChIInChI=1S/C26H28ClF3N2O4/c1-14(26(28,29)30)24(17-6-8-22-21(12-17)32(2)9-10-36-22)25(35)31-20-11-16(5-7-19(20)27)18(13-23(33)34)15-3-4-15/h5-8,11-12,14-15,18,24H,3-4,9-10,13H2,1-2H3,(H,31,35)(H,33,34)/t14-,18+,24+/m1/s1
InChIKeyYOSVFBLPOCFWHM-OSDILXSKSA-N
XLogP6.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.97
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid (CID 166473431) is (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid is C[C@H]([C@H](C(=O)Nc1cc([C@@H](CC(=O)O)C2CC2)ccc1Cl)c1ccc2c(c1)N(C)CCO2)C(F)(F)F.
What is the InChIKey of (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is YOSVFBLPOCFWHM-OSDILXSKSA-N. The full InChI is InChI=1S/C26H28ClF3N2O4/c1-14(26(28,29)30)24(17-6-8-22-21(12-17)32(2)9-10-36-22)25(35)31-20-11-16(5-7-19(20)27)18(13-23(33)34)15-3-4-15/h5-8,11-12,14-15,18,24H,3-4,9-10,13H2,1-2H3,(H,31,35)(H,33,34)/t14-,18+,24+/m1/s1.
What are the key properties of (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 524.97 g/mol, XLogP of 6.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)butanoyl]amino]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 166473431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).