3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid

C17H20N2O3 — CID 119212163

IUPAC3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(-n2cccc2)c1)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-3-12(2)15(17(21)22)18-16(20)13-7-6-8-14(11-13)19-9-4-5-10-19/h4-12,15H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyBLEOGZFBMAVFKO-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.71
Rot. Bonds6

About 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid

3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid (PubChem CID 119212163) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
PubChem CID119212163
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(-n2cccc2)c1)C(=O)O
InChIInChI=1S/C17H20N2O3/c1-3-12(2)15(17(21)22)18-16(20)13-7-6-8-14(11-13)19-9-4-5-10-19/h4-12,15H,3H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyBLEOGZFBMAVFKO-UHFFFAOYSA-N
XLogP2.71
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]butanoic acid
CID 79009327
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823
(2S,3S)-2-[[3-(furan-3-yl)benzoyl]amino]-3-methylpentanoic acid
CID 120517399
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid (CID 119212163) is 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid is CCC(C)C(NC(=O)c1cccc(-n2cccc2)c1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid?
The InChIKey is BLEOGZFBMAVFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-12(2)15(17(21)22)18-16(20)13-7-6-8-14(11-13)19-9-4-5-10-19/h4-12,15H,3H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid?
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid has a molecular weight of 300.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 119212163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).