2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid

C14H18BrNO3 — CID 114079039

IUPAC2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid
SMILESCCC(C(=O)O)(c1cccc(Br)c1)N(C=O)C(C)C
InChIInChI=1S/C14H18BrNO3/c1-4-14(13(18)19,16(9-17)10(2)3)11-6-5-7-12(15)8-11/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyQRFKYXWRKFTHHZ-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.01
Rot. Bonds6

About 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid

2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid (PubChem CID 114079039) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid
PubChem CID114079039
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid
SMILESCCC(C(=O)O)(c1cccc(Br)c1)N(C=O)C(C)C
InChIInChI=1S/C14H18BrNO3/c1-4-14(13(18)19,16(9-17)10(2)3)11-6-5-7-12(15)8-11/h5-10H,4H2,1-3H3,(H,18,19)
InChIKeyQRFKYXWRKFTHHZ-UHFFFAOYSA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.01
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

2-[acetyl(propan-2-yl)amino]-2-(3-chlorophenyl)butanoic acid
CID 63704056
3-(3-bromophenyl)pentan-3-ol
CID 57443482
2-(3-bromophenyl)-2,2-difluoroacetic acid
CID 28740330
2-(3-bromophenyl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103975040
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
2-(3-bromophenyl)-3-methoxy-2-(methoxymethyl)propanoic acid
CID 167505619
2-[1-(3-bromophenyl)-1-hydroxyethyl]pentanoic acid
CID 83042660
1-amino-1-(3-bromophenyl)propan-1-ol
CID 141222959
2-(dichloroamino)-2-phenylbutanoic acid
CID 87554429
2-[acetyl(methyl)amino]-2-(3-fluorophenyl)butanoic acid
CID 114872016
2-(3-bromophenyl)-2-[ethyl(formyl)amino]acetic acid
CID 63688329

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid (CID 114079039) is 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid is CCC(C(=O)O)(c1cccc(Br)c1)N(C=O)C(C)C.
What is the InChIKey of 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid?
The InChIKey is QRFKYXWRKFTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-14(13(18)19,16(9-17)10(2)3)11-6-5-7-12(15)8-11/h5-10H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid?
2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid has a molecular weight of 328.21 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[formyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 114079039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).