ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate

C25H28ClF3N2O5 — CID 118122161

IUPACethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)Cc1ccc(Cl)c(NC(=O)C(NC(=O)OCc2ccccc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C25H28ClF3N2O5/c1-4-35-23(33)15(2)12-18-10-11-19(26)20(13-18)30-22(32)21(16(3)25(27,28)29)31-24(34)36-14-17-8-6-5-7-9-17/h5-11,13,15-16,21H,4,12,14H2,1-3H3,(H,30,32)(H,31,34)/t15-,16+,21?/m0/s1
InChIKeyAHVBCILCBKASOD-PTHSTZKBSA-N
MW528.96 g/mol
LogP5.51
Rot. Bonds10

About ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate

ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate (PubChem CID 118122161) has the molecular formula C25H28ClF3N2O5 and a molecular weight of 528.96 g/mol. Its IUPAC name is ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
PubChem CID118122161
Molecular FormulaC25H28ClF3N2O5
Molecular Weight528.96 g/mol
Exact Mass528.16
IUPAC Nameethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)[C@@H](C)Cc1ccc(Cl)c(NC(=O)C(NC(=O)OCc2ccccc2)[C@@H](C)C(F)(F)F)c1
InChIInChI=1S/C25H28ClF3N2O5/c1-4-35-23(33)15(2)12-18-10-11-19(26)20(13-18)30-22(32)21(16(3)25(27,28)29)31-24(34)36-14-17-8-6-5-7-9-17/h5-11,13,15-16,21H,4,12,14H2,1-3H3,(H,30,32)(H,31,34)/t15-,16+,21?/m0/s1
InChIKeyAHVBCILCBKASOD-PTHSTZKBSA-N
XLogP5.51
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2R)-3-[4-fluoro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 126504123
ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122134
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
CID 76742095
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
(3S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoic acid
CID 118106662
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
ethyl (5R)-2,6-dimethyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoate
CID 118184137
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
benzyl N-[(2S,3S)-1-(5-fluoro-2-methylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611353

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate (CID 118122161) is ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate is CCOC(=O)[C@@H](C)Cc1ccc(Cl)c(NC(=O)C(NC(=O)OCc2ccccc2)[C@@H](C)C(F)(F)F)c1.
What is the InChIKey of ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
The InChIKey is AHVBCILCBKASOD-PTHSTZKBSA-N. The full InChI is InChI=1S/C25H28ClF3N2O5/c1-4-35-23(33)15(2)12-18-10-11-19(26)20(13-18)30-22(32)21(16(3)25(27,28)29)31-24(34)36-14-17-8-6-5-7-9-17/h5-11,13,15-16,21H,4,12,14H2,1-3H3,(H,30,32)(H,31,34)/t15-,16+,21?/m0/s1.
What are the key properties of ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate?
ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate has a molecular weight of 528.96 g/mol, XLogP of 5.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118122161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).