(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid

C17H16F3NO3 — CID 92982616

IUPAC(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESO=C(O)C[C@H](Cc1cc(F)c(F)cc1F)NOCc1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-14-9-16(20)15(19)7-12(14)6-13(8-17(22)23)21-24-10-11-4-2-1-3-5-11/h1-5,7,9,13,21H,6,8,10H2,(H,22,23)/t13-/m0/s1
InChIKeyWNCDQXXKCXRWRC-ZDUSSCGKSA-N
MW339.31 g/mol
LogP3.21
Rot. Bonds8

About (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid

(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid (PubChem CID 92982616) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
PubChem CID92982616
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid
SMILESO=C(O)C[C@H](Cc1cc(F)c(F)cc1F)NOCc1ccccc1
InChIInChI=1S/C17H16F3NO3/c18-14-9-16(20)15(19)7-12(14)6-13(8-17(22)23)21-24-10-11-4-2-1-3-5-11/h1-5,7,9,13,21H,6,8,10H2,(H,22,23)/t13-/m0/s1
InChIKeyWNCDQXXKCXRWRC-ZDUSSCGKSA-N
XLogP3.21
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-(methylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 153347348
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 71253135
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-(2,4,5-trifluorophenyl)acetamide
CID 99780548
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
5-(4-chloro-2-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 104980215
(2S)-1-phenyl-N-phenylmethoxybutan-2-amine
CID 124575121
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
3-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66728559

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The IUPAC name of (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid (CID 92982616) is (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid.
What is the SMILES notation for (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The canonical SMILES for (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid is O=C(O)C[C@H](Cc1cc(F)c(F)cc1F)NOCc1ccccc1.
What is the InChIKey of (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The InChIKey is WNCDQXXKCXRWRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-14-9-16(20)15(19)7-12(14)6-13(8-17(22)23)21-24-10-11-4-2-1-3-5-11/h1-5,7,9,13,21H,6,8,10H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid?
(3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid has a molecular weight of 339.31 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(phenylmethoxyamino)-4-(2,4,5-trifluorophenyl)butanoic acid is sourced from PubChem (CID 92982616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).