3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid

C14H16BrNO3 — CID 114081345

IUPAC3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid
SMILESCC(Cc1ccc(Br)cc1)(C(=O)O)N(C=O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-14(13(18)19,16(9-17)12-6-7-12)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyXTNCIVLLACYWJI-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.46
Rot. Bonds6

About 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid

3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid (PubChem CID 114081345) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid
PubChem CID114081345
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid
SMILESCC(Cc1ccc(Br)cc1)(C(=O)O)N(C=O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-14(13(18)19,16(9-17)12-6-7-12)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19)
InChIKeyXTNCIVLLACYWJI-UHFFFAOYSA-N
XLogP2.46
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

AC-P-Bromo-DL-phe-OH
CID 5172487
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid hydrochloride
CID 167725190
(2R)-1-[2-(3-bromophenyl)acetyl]piperidine-2-carboxylic acid
CID 79034828
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid
CID 96130991
2-[Bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-bromo-2-fluorophenyl)propanoic acid
CID 149702254
(2S)-3-(4-bromo-3-fluorophenyl)-2-(tert-butylamino)propanoic acid
CID 156294358
2-[1-(4-Bromo-3-fluorophenyl)cyclopropyl]-2-(propanoylamino)acetic acid
CID 176290534
(S)-N-acetyl-4-bromophenylalanine
CID 6710870
Methyl 2-acetamido-3-(4-bromophenyl)propanoate
CID 21988848
(2S)-2-[formyl(methyl)amino]-3-phenylpropanoic acid
CID 87626406
methyl (2R)-2-acetamido-3-(4-bromophenyl)propanoate
CID 10968577
(2R,3S)-3-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-2-carboxylic acid
CID 134963319

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid (CID 114081345) is 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid is CC(Cc1ccc(Br)cc1)(C(=O)O)N(C=O)C1CC1.
What is the InChIKey of 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid?
The InChIKey is XTNCIVLLACYWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-14(13(18)19,16(9-17)12-6-7-12)8-10-2-4-11(15)5-3-10/h2-5,9,12H,6-8H2,1H3,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid?
3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[cyclopropyl(formyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 114081345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).