(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid

C19H18F3NO4 — CID 66771528

IUPAC(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESC[C@@H](C(=O)O)C(Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18F3NO4/c1-11(18(24)25)17(8-13-7-15(21)16(22)9-14(13)20)23-19(26)27-10-12-5-3-2-4-6-12/h2-7,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t11-,17?/m1/s1
InChIKeyWSJZXHKKTWAOJV-VCQTYVLVSA-N
MW381.35 g/mol
LogP3.66
Rot. Bonds7

About (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid

(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 66771528) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID66771528
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESC[C@@H](C(=O)O)C(Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H18F3NO4/c1-11(18(24)25)17(8-13-7-15(21)16(22)9-14(13)20)23-19(26)27-10-12-5-3-2-4-6-12/h2-7,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t11-,17?/m1/s1
InChIKeyWSJZXHKKTWAOJV-VCQTYVLVSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 66639506
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 92982616
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid (CID 66771528) is (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid is C[C@@H](C(=O)O)C(Cc1cc(F)c(F)cc1F)NC(=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is WSJZXHKKTWAOJV-VCQTYVLVSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-11(18(24)25)17(8-13-7-15(21)16(22)9-14(13)20)23-19(26)27-10-12-5-3-2-4-6-12/h2-7,9,11,17H,8,10H2,1H3,(H,23,26)(H,24,25)/t11-,17?/m1/s1.
What are the key properties of (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 381.35 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 66771528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).