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

C12H16ClN3O4 — CID 63715407

IUPAC(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16ClN3O4/c1-2-3-16-6-7(13)4-9(16)11(18)15-8(12(19)20)5-10(14)17/h4,6,8H,2-3,5H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t8-/m0/s1
InChIKeyIMJVOSASCFBHFE-QMMMGPOBSA-N
MW301.73 g/mol
LogP0.61
Rot. Bonds7

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

(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 63715407) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID63715407
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIInChI=1S/C12H16ClN3O4/c1-2-3-16-6-7(13)4-9(16)11(18)15-8(12(19)20)5-10(14)17/h4,6,8H,2-3,5H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t8-/m0/s1
InChIKeyIMJVOSASCFBHFE-QMMMGPOBSA-N
XLogP0.61
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-amino-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43639423
(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
N-[(2R)-1-aminopropan-2-yl]-4-chloro-1-propylpyrrole-2-carboxamide
CID 104877038
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
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-1-propylpyrrole-2-carboxamide
CID 61246951
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
4-chloro-N-(2-hydroxyethyl)-1-propylpyrrole-2-carboxamide
CID 43639802
(2S)-4-amino-2-[(1-methyl-4-sulfamoylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 63713897
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43639447

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid (CID 63715407) is (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid is CCCn1cc(Cl)cc1C(=O)N[C@@H](CC(N)=O)C(=O)O.
What is the InChIKey of (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is IMJVOSASCFBHFE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-2-3-16-6-7(13)4-9(16)11(18)15-8(12(19)20)5-10(14)17/h4,6,8H,2-3,5H2,1H3,(H2,14,17)(H,15,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 301.73 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(4-chloro-1-propylpyrrole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 63715407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).