4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C16H22BrNO3 — CID 81371214

IUPAC4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-6-5-7-13(17)8-12/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,16?/m0/s1
InChIKeyOYRSXNOPTCNBGE-CHPOKUKFSA-N
MW356.26 g/mol
LogP3.76
Rot. Bonds6

About 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 81371214) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID81371214
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@@H](C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-6-5-7-13(17)8-12/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,16?/m0/s1
InChIKeyOYRSXNOPTCNBGE-CHPOKUKFSA-N
XLogP3.76
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-bromophenyl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60941341
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
3-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbutanamide
CID 64686188
4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81379321
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
N-[(1R)-1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 81376466
N-[1-(3-bromophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842363
N-[1-(3-bromophenyl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936569
N-[(1S)-1-(3-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 81376338
N-[2-[1-(3-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42884462
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 115426897
N-[1-(3-bromophenyl)ethyl]-4-chlorobutanamide
CID 63307697

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 81371214) is 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N[C@@H](C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is OYRSXNOPTCNBGE-CHPOKUKFSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-6-5-7-13(17)8-12/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,16?/m0/s1.
What are the key properties of 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 356.26 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 81371214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).