5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid

C19H29NO3 — CID 141420247

IUPAC5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid
SMILESCCC(CC)N(Cc1ccccc1)C(=O)CCC(C)(C)C(=O)O
InChIInChI=1S/C19H29NO3/c1-5-16(6-2)20(14-15-10-8-7-9-11-15)17(21)12-13-19(3,4)18(22)23/h7-11,16H,5-6,12-14H2,1-4H3,(H,22,23)
InChIKeyJXRJKQRPKJQTBJ-UHFFFAOYSA-N
MW319.44 g/mol
LogP4.09
Rot. Bonds9

About 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid

5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid (PubChem CID 141420247) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid
PubChem CID141420247
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid
SMILESCCC(CC)N(Cc1ccccc1)C(=O)CCC(C)(C)C(=O)O
InChIInChI=1S/C19H29NO3/c1-5-16(6-2)20(14-15-10-8-7-9-11-15)17(21)12-13-19(3,4)18(22)23/h7-11,16H,5-6,12-14H2,1-4H3,(H,22,23)
InChIKeyJXRJKQRPKJQTBJ-UHFFFAOYSA-N
XLogP4.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-butan-2-ylbutanamide
CID 60717440
N-benzyl-N-butan-2-yl-3-(tert-butylamino)propanamide
CID 60937133
N-benzyl-N-butan-2-ylpentanamide
CID 78842113
benzyl(butan-2-yl)carbamic acid
CID 18954164
(E)-N-[(4-fluorophenyl)methyl]-N-pentan-3-yl-5-phenylpent-4-enamide
CID 66486366
4-[benzyl(ethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65297707
2,2-dimethyl-4-(1-phenylbutan-2-ylamino)butanoic acid
CID 122127230
N-benzyl-4-methyl-N-propan-2-ylpentanamide
CID 86978961
4-[4-[[heptan-4-yl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
CID 11583824
N-benzyl-3-(ethylamino)-N-propan-2-ylpropanamide
CID 62833900
2-[[benzyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 61266533
methyl 3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155572646

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid (CID 141420247) is 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid is CCC(CC)N(Cc1ccccc1)C(=O)CCC(C)(C)C(=O)O.
What is the InChIKey of 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid?
The InChIKey is JXRJKQRPKJQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3/c1-5-16(6-2)20(14-15-10-8-7-9-11-15)17(21)12-13-19(3,4)18(22)23/h7-11,16H,5-6,12-14H2,1-4H3,(H,22,23).
What are the key properties of 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid?
5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid has a molecular weight of 319.44 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(pentan-3-yl)amino]-2,2-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 141420247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).