(2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid

C16H14BrNO3 — CID 699211

IUPAC(2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c17-13-9-5-4-8-12(13)15(19)18-14(16(20)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyIFEXXHHSXLMJQK-AWEZNQCLSA-N
MW348.20 g/mol
LogP2.87
Rot. Bonds5

About (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid

(2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 699211) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid
PubChem CID699211
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name(2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1Br
InChIInChI=1S/C16H14BrNO3/c17-13-9-5-4-8-12(13)15(19)18-14(16(20)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19)(H,20,21)/t14-/m0/s1
InChIKeyIFEXXHHSXLMJQK-AWEZNQCLSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid (CID 699211) is (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1Br.
What is the InChIKey of (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is IFEXXHHSXLMJQK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-13-9-5-4-8-12(13)15(19)18-14(16(20)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid?
(2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 348.20 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromobenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 699211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).