3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid

C16H23NO3 — CID 81373369

IUPAC3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCc1ccccc1[C@H](C)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-11-7-5-6-8-13(11)12(2)17-14(18)9-16(3,4)10-15(19)20/h5-8,12H,9-10H2,1-4H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyMRPNFIXOPJRYIN-LBPRGKRZSA-N
MW277.36 g/mol
LogP3.06
Rot. Bonds6

About 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid

3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid (PubChem CID 81373369) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
PubChem CID81373369
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid
SMILESCc1ccccc1[C@H](C)NC(=O)CC(C)(C)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-11-7-5-6-8-13(11)12(2)17-14(18)9-16(3,4)10-15(19)20/h5-8,12H,9-10H2,1-4H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyMRPNFIXOPJRYIN-LBPRGKRZSA-N
XLogP3.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-3-[1-(2-methylphenyl)ethylcarbamoylamino]butanoic acid
CID 64702247
N-[1-(2-methylphenyl)ethyl]-2-phenylacetamide
CID 59082083
2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]acetamide
CID 81374930
N-[1-(2-methylphenyl)ethyl]-3-oxobutanamide
CID 18071549
N-[(1S)-1-(2-methylphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 103940560
2-[methyl-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 43442483
3-amino-N-[(1S)-1-(2-methylphenyl)ethyl]propanamide
CID 81380300
5-[[(1R)-1-(4-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81353966
N-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]benzamide
CID 42910539
5-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81355516
4-[[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]amino]butanoic acid
CID 43473634
3-[2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 93262615

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid?
The IUPAC name of 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid (CID 81373369) is 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid is Cc1ccccc1[C@H](C)NC(=O)CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid?
The InChIKey is MRPNFIXOPJRYIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-7-5-6-8-13(11)12(2)17-14(18)9-16(3,4)10-15(19)20/h5-8,12H,9-10H2,1-4H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid?
3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[[(1S)-1-(2-methylphenyl)ethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 81373369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).