2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid

C17H14F3NO4 — CID 66639561

IUPAC2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
SMILESO=C(NC(Cc1cc(F)c(F)cc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14F3NO4/c18-12-8-14(20)13(19)6-11(12)7-15(16(22)23)21-17(24)25-9-10-4-2-1-3-5-10/h1-6,8,15H,7,9H2,(H,21,24)(H,22,23)
InChIKeyCYQKVDZQYUQHJQ-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.03
Rot. Bonds6

About 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid

2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid (PubChem CID 66639561) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
PubChem CID66639561
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC Name2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
SMILESO=C(NC(Cc1cc(F)c(F)cc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H14F3NO4/c18-12-8-14(20)13(19)6-11(12)7-15(16(22)23)21-17(24)25-9-10-4-2-1-3-5-10/h1-6,8,15H,7,9H2,(H,21,24)(H,22,23)
InChIKeyCYQKVDZQYUQHJQ-UHFFFAOYSA-N
XLogP3.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.03
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

(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
benzyl N-[(2R)-4-[3-(tert-butylcarbamoyl)-2-pyridinyl]-3-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 66639506
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
CID 23652152
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421

Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid?
The IUPAC name of 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid (CID 66639561) is 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid is O=C(NC(Cc1cc(F)c(F)cc1F)C(=O)O)OCc1ccccc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid?
The InChIKey is CYQKVDZQYUQHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-12-8-14(20)13(19)6-11(12)7-15(16(22)23)21-17(24)25-9-10-4-2-1-3-5-10/h1-6,8,15H,7,9H2,(H,21,24)(H,22,23).
What are the key properties of 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid?
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid has a molecular weight of 353.30 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 66639561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).