(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid

C9H12N2O4 — CID 107833498

IUPAC(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILESCn1cccc1C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-11-4-2-3-6(11)8(13)10-5-7(12)9(14)15/h2-4,7,12H,5H2,1H3,(H,10,13)(H,14,15)/t7-/m0/s1
InChIKeyPIVAKMCPHCVRKZ-ZETCQYMHSA-N
MW212.21 g/mol
LogP-0.80
Rot. Bonds4

About (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid

(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid (PubChem CID 107833498) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
PubChem CID107833498
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid
SMILESCn1cccc1C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-11-4-2-3-6(11)8(13)10-5-7(12)9(14)15/h2-4,7,12H,5H2,1H3,(H,10,13)(H,14,15)/t7-/m0/s1
InChIKeyPIVAKMCPHCVRKZ-ZETCQYMHSA-N
XLogP-0.80
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid (CID 107833498) is (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid is Cn1cccc1C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
The InChIKey is PIVAKMCPHCVRKZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-11-4-2-3-6(11)8(13)10-5-7(12)9(14)15/h2-4,7,12H,5H2,1H3,(H,10,13)(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid?
(2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[(1-methylpyrrole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107833498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).