(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H15F2NO4 — CID 71304179

IUPAC(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15F2NO4/c18-13-7-6-12(14(19)9-13)8-15(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyLBVDADAIUVLMQO-HNNXBMFYSA-N
MW335.31 g/mol
LogP2.89
Rot. Bonds6

About (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 71304179) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID71304179
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15F2NO4/c18-13-7-6-12(14(19)9-13)8-15(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyLBVDADAIUVLMQO-HNNXBMFYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
(2S)-2-[[4-amino-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(2,4-dihydroxyphenyl)propanoic acid
CID 23652152
5-(4-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103819682
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104862331
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 71304179) is (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is LBVDADAIUVLMQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c18-13-7-6-12(14(19)9-13)8-15(16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-7,9,15H,8,10H2,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 335.31 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 71304179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).