3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H15BrClNO4 — CID 104862331

IUPAC3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(Br)cc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15BrClNO4/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)
InChIKeyVHLVJNQNJVFSCM-UHFFFAOYSA-N
MW412.67 g/mol
LogP4.02
Rot. Bonds6

About 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104862331) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104862331
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Name3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(Br)cc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15BrClNO4/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)
InChIKeyVHLVJNQNJVFSCM-UHFFFAOYSA-N
XLogP4.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103923172
3-(5-bromo-3-pyridinyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 104797558
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
benzyl 3-(4-bromo-2-tributylstannylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 140749273
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
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 107701737
3-(3-chloro-5-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 156692064

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 104862331) is 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(Br)cc1Cl)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is VHLVJNQNJVFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4/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).
What are the key properties of 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 412.67 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104862331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).