4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid

C13H14BrNO3 — CID 166098925

IUPAC4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N[C@@H](C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-8(13(17)18)7-12(16)15-9(2)10-3-5-11(14)6-4-10/h3-6,9H,1,7H2,2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyZQCQQKLRORJVJH-VIFPVBQESA-N
MW312.16 g/mol
LogP2.66
Rot. Bonds5

About 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid

4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid (PubChem CID 166098925) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
PubChem CID166098925
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)N[C@@H](C)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H14BrNO3/c1-8(13(17)18)7-12(16)15-9(2)10-3-5-11(14)6-4-10/h3-6,9H,1,7H2,2H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyZQCQQKLRORJVJH-VIFPVBQESA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
N-[(1R)-1-(4-bromophenyl)ethyl]-3-chloropropanamide
CID 81359144
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-iminopropanamide
CID 99990591
ethyl 3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoate
CID 68866417
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
N-[(1R)-1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 81359750
N-[(1R)-1-(4-bromophenyl)ethyl]-2-ethoxyacetamide
CID 81359041
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
N-[1-(4-bromophenyl)ethyl]-2-(butan-2-ylamino)acetamide
CID 60646828
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
N-[2-[1-(4-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 24635359
1-[(1S)-1-(4-bromophenyl)ethyl]-3-methylurea
CID 106831663

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid (CID 166098925) is 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)N[C@@H](C)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is ZQCQQKLRORJVJH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-8(13(17)18)7-12(16)15-9(2)10-3-5-11(14)6-4-10/h3-6,9H,1,7H2,2H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid?
4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 312.16 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-bromophenyl)ethyl]amino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 166098925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).