(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid

C14H16F3NO4 — CID 11716716

IUPAC(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
SMILESCC[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-2-10(14(15,16)17)11(12(19)20)18-13(21)22-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,18,21)(H,19,20)/t10-,11+/m1/s1
InChIKeyIQSMVDOUXUCYIN-MNOVXSKESA-N
MW319.28 g/mol
LogP2.95
Rot. Bonds6

About (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid

(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid (PubChem CID 11716716) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
PubChem CID11716716
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid
SMILESCC[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C14H16F3NO4/c1-2-10(14(15,16)17)11(12(19)20)18-13(21)22-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,18,21)(H,19,20)/t10-,11+/m1/s1
InChIKeyIQSMVDOUXUCYIN-MNOVXSKESA-N
XLogP2.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxohexan-3-yl]carbamate
CID 57158753
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoic acid
CID 167481279
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
ethyl (2S)-3,3-difluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 101131913
(2R,3S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 122408174

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid (CID 11716716) is (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid is CC[C@H]([C@H](NC(=O)OCc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid?
The InChIKey is IQSMVDOUXUCYIN-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-2-10(14(15,16)17)11(12(19)20)18-13(21)22-8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,18,21)(H,19,20)/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid?
(2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid has a molecular weight of 319.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(phenylmethoxycarbonylamino)-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 11716716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).