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

C16H22BrNO3 — CID 81379321

IUPAC4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@H](C)c1ccccc1Br)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-7-5-6-8-13(12)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,16?/m1/s1
InChIKeyBDFSIBCRTNCCAQ-ZVDHGWRTSA-N
MW356.26 g/mol
LogP3.76
Rot. Bonds6

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

4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 81379321) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID81379321
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N[C@H](C)c1ccccc1Br)C(=O)O
InChIInChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-7-5-6-8-13(12)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,16?/m1/s1
InChIKeyBDFSIBCRTNCCAQ-ZVDHGWRTSA-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
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 81371214
2-bromo-N-[1-(2-bromophenyl)ethyl]-2-methylpropanamide
CID 114327349
N-[1-(2-bromophenyl)ethyl]-4-hydroxypentanamide
CID 79205047
3-amino-N-[1-(2-bromophenyl)ethyl]butanamide
CID 60837651
6-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-4,4-dimethylhexanamide
CID 81383775
3-amino-N-[(1R)-1-(2-bromophenyl)ethyl]-5,5-dimethylhexanamide
CID 104867337
N-[1-(2-bromophenyl)ethyl]-4-hydroxybutanamide
CID 79204955
N-[1-(2-bromophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914874
tert-butyl N-[4-[1-(2-bromophenyl)ethylamino]-4-oxobutyl]carbamate
CID 51217500
N-[1-(2-bromophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78807026
N-[1-(2-bromophenyl)ethyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 47123169

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 81379321) is 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N[C@H](C)c1ccccc1Br)C(=O)O.
What is the InChIKey of 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is BDFSIBCRTNCCAQ-ZVDHGWRTSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-10(2)16(4,15(20)21)9-14(19)18-11(3)12-7-5-6-8-13(12)17/h5-8,10-11H,9H2,1-4H3,(H,18,19)(H,20,21)/t11-,16?/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[[(1R)-1-(2-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-[[(1R)-1-(2-bromophenyl)ethyl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 81379321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).