(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid

C15H24N2O3 — CID 65494915

IUPAC(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCc1ccc(C(=O)NC[C@H](CC(=O)O)CC(C)C)n1C
InChIInChI=1S/C15H24N2O3/c1-10(2)7-12(8-14(18)19)9-16-15(20)13-6-5-11(3)17(13)4/h5-6,10,12H,7-9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyJGNAOVCTFUENBF-LBPRGKRZSA-N
MW280.37 g/mol
LogP2.20
Rot. Bonds7

About (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid

(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid (PubChem CID 65494915) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
PubChem CID65494915
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid
SMILESCc1ccc(C(=O)NC[C@H](CC(=O)O)CC(C)C)n1C
InChIInChI=1S/C15H24N2O3/c1-10(2)7-12(8-14(18)19)9-16-15(20)13-6-5-11(3)17(13)4/h5-6,10,12H,7-9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m0/s1
InChIKeyJGNAOVCTFUENBF-LBPRGKRZSA-N
XLogP2.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid with MolForge

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Related Compounds

(3S)-3-[[(2,6-dihydroxybenzoyl)amino]methyl]-5-methylhexanoic acid
CID 107688084
N-(4-hydroxy-2-methylbutyl)-1,5-dimethylpyrrole-2-carboxamide
CID 66107997
(3S)-3-[[(3,4-dimethylbenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65494092
5-methyl-3-[[[2-(4-methylphenyl)acetyl]amino]methyl]hexanoic acid
CID 65492664
3-[[(4-aminobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493934
N-butan-2-yl-1,5-dimethylpyrrole-2-carboxamide
CID 42930410
(3S)-3-[[(3,4-difluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492448
5-methyl-3-[[(2-methylfuran-3-carbonyl)amino]methyl]hexanoic acid
CID 65494748
N-(2-aminobutyl)-1,5-dimethylpyrrole-2-carboxamide
CID 63732838
3-[[(2-chlorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492460
5-methyl-3-[[(1-methylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65492256
(3S)-5-methyl-3-[[(1,3,5-trimethylpyrazole-4-carbonyl)amino]methyl]hexanoic acid
CID 65493485

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The IUPAC name of (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid (CID 65494915) is (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The canonical SMILES for (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid is Cc1ccc(C(=O)NC[C@H](CC(=O)O)CC(C)C)n1C.
What is the InChIKey of (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
The InChIKey is JGNAOVCTFUENBF-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-10(2)7-12(8-14(18)19)9-16-15(20)13-6-5-11(3)17(13)4/h5-6,10,12H,7-9H2,1-4H3,(H,16,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid?
(3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid has a molecular weight of 280.37 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 65494915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).