(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid

C11H12BrNO4 — CID 78961802

IUPAC(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC=O)cc1Br
InChIInChI=1S/C11H12BrNO4/c1-17-10-3-2-7(4-8(10)12)9(13-6-14)5-11(15)16/h2-4,6,9H,5H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyKTYDCUYFGLJCLY-VIFPVBQESA-N
MW302.12 g/mol
LogP1.72
Rot. Bonds6

About (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid

(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid (PubChem CID 78961802) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
PubChem CID78961802
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid
SMILESCOc1ccc([C@H](CC(=O)O)NC=O)cc1Br
InChIInChI=1S/C11H12BrNO4/c1-17-10-3-2-7(4-8(10)12)9(13-6-14)5-11(15)16/h2-4,6,9H,5H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyKTYDCUYFGLJCLY-VIFPVBQESA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(3-bromo-4-methylphenyl)-3-formamidopropanoic acid
CID 105405245
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
3-amino-3-(3-bromo-4-methoxyphenyl)propanoic acid;hydrochloride
CID 162344286
(3R)-3-formamido-3-(2,3,4-trimethoxyphenyl)propanoic acid
CID 78961815
3-[(3-bromo-4-methoxybenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 4020032
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
(3S)-3-(4-fluoro-3-methylphenyl)-3-formamidopropanoic acid
CID 78961833
(3R)-3-(3-bromo-4-methoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 170430274
3-amino-4-(3-bromo-4-methoxyphenyl)-4-(dimethylamino)butanoic acid
CID 116911882
methyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)propanoate
CID 93454839
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid?
The IUPAC name of (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid (CID 78961802) is (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid.
What is the SMILES notation for (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid?
The canonical SMILES for (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid is COc1ccc([C@H](CC(=O)O)NC=O)cc1Br.
What is the InChIKey of (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid?
The InChIKey is KTYDCUYFGLJCLY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-17-10-3-2-7(4-8(10)12)9(13-6-14)5-11(15)16/h2-4,6,9H,5H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid?
(3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid has a molecular weight of 302.12 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-4-methoxyphenyl)-3-formamidopropanoic acid is sourced from PubChem (CID 78961802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).