2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid

C14H21ClN2O3 — CID 65220024

IUPAC2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H21ClN2O3/c1-4-5-17-8-10(15)6-12(17)13(18)16-7-11(9(2)3)14(19)20/h6,8-9,11H,4-5,7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyZSXOAJXMHMIAEL-UHFFFAOYSA-N
MW300.79 g/mol
LogP2.64
Rot. Bonds7

About 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65220024) has the molecular formula C14H21ClN2O3 and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65220024
Molecular FormulaC14H21ClN2O3
Molecular Weight300.79 g/mol
Exact Mass300.12
IUPAC Name2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C14H21ClN2O3/c1-4-5-17-8-10(15)6-12(17)13(18)16-7-11(9(2)3)14(19)20/h6,8-9,11H,4-5,7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyZSXOAJXMHMIAEL-UHFFFAOYSA-N
XLogP2.64
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220669
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
4-chloro-N-[2-(2-hydroxyethyl)pentyl]-1-propylpyrrole-2-carboxamide
CID 106115856
4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
N-[(2R)-1-aminopropan-2-yl]-4-chloro-1-propylpyrrole-2-carboxamide
CID 104877038
3-[(4-chloro-1-propylpyrrole-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 60832442
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide
CID 113282529
(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 63715407
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-1-propylpyrrole-2-carboxamide
CID 61246951
4-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-propylpyrrole-2-carboxamide
CID 106250582

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid (CID 65220024) is 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid is CCCn1cc(Cl)cc1C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is ZSXOAJXMHMIAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3/c1-4-5-17-8-10(15)6-12(17)13(18)16-7-11(9(2)3)14(19)20/h6,8-9,11H,4-5,7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 300.79 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).