(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid

C15H18F3NO4 — CID 129067966

IUPAC(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-14(2,15(16,17)18)8-11(12(20)21)19-13(22)23-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyJOTOONRHMAYRCJ-NSHDSACASA-N
MW333.31 g/mol
LogP3.34
Rot. Bonds6

About (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid

(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 129067966) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID129067966
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC(C)(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C15H18F3NO4/c1-14(2,15(16,17)18)8-11(12(20)21)19-13(22)23-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyJOTOONRHMAYRCJ-NSHDSACASA-N
XLogP3.34
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4,4-difluoro-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66661204
(2S)-5,5,6,6,6-pentafluoro-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90115911
(2S)-3-(2,2-dimethylpropanoyloxy)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11232535
(2S)-5,5-difluoro-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 68999448
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
(2R)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 7020253
(2S)-5-fluoro-4-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 129068001
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
(2S)-6-amino-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 141109362

Frequently Asked Questions

What is the IUPAC name of (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 129067966) is (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid is CC(C)(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is JOTOONRHMAYRCJ-NSHDSACASA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-14(2,15(16,17)18)8-11(12(20)21)19-13(22)23-9-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,19,22)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid?
(2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 333.31 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5,5-trifluoro-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 129067966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).