(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid

C15H17F3N2O5 — CID 102119263

IUPAC(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
SMILESNC(=O)CCC[C@](NC(=O)OCc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O5/c16-15(17,18)14(12(22)23,8-4-7-11(19)21)20-13(24)25-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,19,21)(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyYUQZTUSHDZOPKO-AWEZNQCLSA-N
MW362.30 g/mol
LogP1.95
Rot. Bonds8

About (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid

(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid (PubChem CID 102119263) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
PubChem CID102119263
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid
SMILESNC(=O)CCC[C@](NC(=O)OCc1ccccc1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H17F3N2O5/c16-15(17,18)14(12(22)23,8-4-7-11(19)21)20-13(24)25-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,19,21)(H,20,24)(H,22,23)/t14-/m0/s1
InChIKeyYUQZTUSHDZOPKO-AWEZNQCLSA-N
XLogP1.95
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(5-fluoro-2-methylpentan-2-yl)carbamate
CID 126639455
methyl (2S)-3,3,3-trifluoro-2-methyl-2-(phenylmethoxycarbonylamino)propanoate
CID 102354501
methyl 2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)but-3-enoate
CID 14561229
(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]butanoic acid
CID 121398935
benzyl N-(2-diphenylphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 3073004
methyl (2S)-3,3,3-trifluoro-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 11080738
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
5-cyclohexyl-2,2-difluoro-3-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 54148954
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
benzyl N-(carbamoylamino)carbamate
CID 141421180

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid?
The IUPAC name of (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid (CID 102119263) is (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid?
The canonical SMILES for (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid is NC(=O)CCC[C@](NC(=O)OCc1ccccc1)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid?
The InChIKey is YUQZTUSHDZOPKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c16-15(17,18)14(12(22)23,8-4-7-11(19)21)20-13(24)25-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H2,19,21)(H,20,24)(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid?
(2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid has a molecular weight of 362.30 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-6-oxo-2-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)hexanoic acid is sourced from PubChem (CID 102119263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).