3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid

C12H14BrNO3 — CID 62230124

IUPAC3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
SMILESCC(Cc1ccc(Br)cc1)NC(=O)CC(=O)O
InChIInChI=1S/C12H14BrNO3/c1-8(14-11(15)7-12(16)17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFMFXDTSZCUIENS-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.97
Rot. Bonds5

About 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid

3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid (PubChem CID 62230124) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
PubChem CID62230124
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
SMILESCC(Cc1ccc(Br)cc1)NC(=O)CC(=O)O
InChIInChI=1S/C12H14BrNO3/c1-8(14-11(15)7-12(16)17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyFMFXDTSZCUIENS-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427699
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784
2-amino-N-[2-[[(2R)-1-(4-bromophenyl)propan-2-yl]amino]-2-oxoethyl]acetamide
CID 93341408
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
(2R)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]propanamide;hydrochloride
CID 119295652
N-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 47288217
3-acetamido-N-[1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 55717227
N-[1-(4-bromophenyl)propan-2-yl]-2-propan-2-ylsulfonylpropanamide
CID 51123377
(2S)-2-amino-N-[1-(4-bromophenyl)propan-2-yl]butanamide
CID 79024112
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975257
2-[1-(4-bromophenyl)propan-2-ylcarbamoyl]cyclopropane-1-carboxylic acid
CID 54867930

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid (CID 62230124) is 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid is CC(Cc1ccc(Br)cc1)NC(=O)CC(=O)O.
What is the InChIKey of 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid?
The InChIKey is FMFXDTSZCUIENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(14-11(15)7-12(16)17)6-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid?
3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid has a molecular weight of 300.15 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).