(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

C13H16Cl2N2O3 — CID 124691111

IUPAC(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)c1cc(Cl)c(Cl)n1C)C1CC1)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-7(13(19)20)6-17(8-3-4-8)12(18)10-5-9(14)11(15)16(10)2/h5,7-8H,3-4,6H2,1-2H3,(H,19,20)/t7-/m0/s1
InChIKeyPWGLNYARVPDYNF-ZETCQYMHSA-N
MW319.19 g/mol
LogP2.66
Rot. Bonds5

About (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid

(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 124691111) has the molecular formula C13H16Cl2N2O3 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID124691111
Molecular FormulaC13H16Cl2N2O3
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESC[C@@H](CN(C(=O)c1cc(Cl)c(Cl)n1C)C1CC1)C(=O)O
InChIInChI=1S/C13H16Cl2N2O3/c1-7(13(19)20)6-17(8-3-4-8)12(18)10-5-9(14)11(15)16(10)2/h5,7-8H,3-4,6H2,1-2H3,(H,19,20)/t7-/m0/s1
InChIKeyPWGLNYARVPDYNF-ZETCQYMHSA-N
XLogP2.66
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 124691111) is (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is C[C@@H](CN(C(=O)c1cc(Cl)c(Cl)n1C)C1CC1)C(=O)O.
What is the InChIKey of (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is PWGLNYARVPDYNF-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3/c1-7(13(19)20)6-17(8-3-4-8)12(18)10-5-9(14)11(15)16(10)2/h5,7-8H,3-4,6H2,1-2H3,(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 319.19 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 124691111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).