4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid

C11H14ClN3O4 — CID 43639423

IUPAC4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C11H14ClN3O4/c1-2-15-5-6(12)3-8(15)10(17)14-7(11(18)19)4-9(13)16/h3,5,7H,2,4H2,1H3,(H2,13,16)(H,14,17)(H,18,19)
InChIKeyNWEVLCFONCWMMG-UHFFFAOYSA-N
MW287.70 g/mol
LogP0.22
Rot. Bonds6

About 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid

4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 43639423) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID43639423
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Name4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C11H14ClN3O4/c1-2-15-5-6(12)3-8(15)10(17)14-7(11(18)19)4-9(13)16/h3,5,7H,2,4H2,1H3,(H2,13,16)(H,14,17)(H,18,19)
InChIKeyNWEVLCFONCWMMG-UHFFFAOYSA-N
XLogP0.22
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 63715407
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43639447
(2R)-4-amino-2-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821533
2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832159
(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid
CID 107821220
3-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 81066132
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 61262853
2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220669
4-chloro-1-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrrole-2-carboxamide
CID 114177451
(2R)-4-amino-2-[(4-chlorobenzoyl)amino]-4-oxobutanoic acid
CID 7062801

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid (CID 43639423) is 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid is CCn1cc(Cl)cc1C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is NWEVLCFONCWMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-2-15-5-6(12)3-8(15)10(17)14-7(11(18)19)4-9(13)16/h3,5,7H,2,4H2,1H3,(H2,13,16)(H,14,17)(H,18,19).
What are the key properties of 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 287.70 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43639423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).