(2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid

C11H16N2O3 — CID 70214283

IUPAC(2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid
SMILESC[C@H](CCNC(=O)c1ccn(C)c1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-8(11(15)16)3-5-12-10(14)9-4-6-13(2)7-9/h4,6-8H,3,5H2,1-2H3,(H,12,14)(H,15,16)/t8-/m1/s1
InChIKeyNXMHAELEHZMEJB-MRVPVSSYSA-N
MW224.26 g/mol
LogP0.87
Rot. Bonds5

About (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid

(2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid (PubChem CID 70214283) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid
PubChem CID70214283
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid
SMILESC[C@H](CCNC(=O)c1ccn(C)c1)C(=O)O
InChIInChI=1S/C11H16N2O3/c1-8(11(15)16)3-5-12-10(14)9-4-6-13(2)7-9/h4,6-8H,3,5H2,1-2H3,(H,12,14)(H,15,16)/t8-/m1/s1
InChIKeyNXMHAELEHZMEJB-MRVPVSSYSA-N
XLogP0.87
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid (CID 70214283) is (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid is C[C@H](CCNC(=O)c1ccn(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid?
The InChIKey is NXMHAELEHZMEJB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8(11(15)16)3-5-12-10(14)9-4-6-13(2)7-9/h4,6-8H,3,5H2,1-2H3,(H,12,14)(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid?
(2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid has a molecular weight of 224.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(1-methylpyrrole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 70214283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).