5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid

C15H20BrNO3 — CID 81353966

IUPAC5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC[C@@H](NC(=O)CC(C)(C)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)8-15(2,3)9-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyNMSNBCPOFCZLLI-SNVBAGLBSA-N
MW342.23 g/mol
LogP3.52
Rot. Bonds6

About 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 81353966) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID81353966
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
SMILESC[C@@H](NC(=O)CC(C)(C)CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C15H20BrNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)8-15(2,3)9-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t10-/m1/s1
InChIKeyNMSNBCPOFCZLLI-SNVBAGLBSA-N
XLogP3.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
3-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359028
3-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-methylbutanamide
CID 81359098
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62932844
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
5-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81369534
3,3-dimethyl-5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407118
(3R)-N-[(1S)-1-(4-bromophenyl)ethyl]-3,5-dihydroxy-5-methyl-3-phenylhexanamide
CID 67982695
N-[(1S)-1-(4-bromophenyl)ethyl]-3-(tert-butylamino)propanamide
CID 81359603
5-[1-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 61058990
5-[(4-bromophenyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62934888

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid (CID 81353966) is 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid is C[C@@H](NC(=O)CC(C)(C)CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is NMSNBCPOFCZLLI-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10(11-4-6-12(16)7-5-11)17-13(18)8-15(2,3)9-14(19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t10-/m1/s1.
What are the key properties of 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid?
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 81353966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).