2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid

C9H13N3O3 — CID 115181073

IUPAC2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid
SMILESNC(CC(=O)NCc1ccc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3/c10-7(9(14)15)4-8(13)12-5-6-2-1-3-11-6/h1-3,7,11H,4-5,10H2,(H,12,13)(H,14,15)
InChIKeyPDRUTNSDHQVGNV-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.57
Rot. Bonds5

About 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid

2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid (PubChem CID 115181073) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid
PubChem CID115181073
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid
SMILESNC(CC(=O)NCc1ccc[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O3/c10-7(9(14)15)4-8(13)12-5-6-2-1-3-11-6/h1-3,7,11H,4-5,10H2,(H,12,13)(H,14,15)
InChIKeyPDRUTNSDHQVGNV-UHFFFAOYSA-N
XLogP-0.57
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-(1H-pyrrol-2-ylmethyl)pentanamide
CID 115156710
N-(1H-pyrrol-2-ylmethyl)-2-sulfanylacetamide
CID 115167176
N,N'-bis(1H-pyrrol-2-ylmethyl)oxamide
CID 126500406
2-methyl-N-(1H-pyrrol-2-ylmethyl)propanamide
CID 110374909
2-(ethylamino)-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 115157893
3-piperazin-1-yl-N-(1H-pyrrol-2-ylmethyl)butanamide
CID 115189153
4-phenoxy-N-(1H-pyrrol-2-ylmethyl)butanamide
CID 110443440
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
ethyl N-(1H-pyrrol-2-ylmethyl)carbamate
CID 110374915
2-(benzenesulfonamido)-N-(1H-pyrrol-2-ylmethyl)acetamide
CID 110446210
2-phenyl-2-(1H-pyrrol-2-ylmethylamino)acetic acid
CID 62339073

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid?
The IUPAC name of 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid (CID 115181073) is 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid?
The canonical SMILES for 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid is NC(CC(=O)NCc1ccc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid?
The InChIKey is PDRUTNSDHQVGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-7(9(14)15)4-8(13)12-5-6-2-1-3-11-6/h1-3,7,11H,4-5,10H2,(H,12,13)(H,14,15).
What are the key properties of 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid?
2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid is sourced from PubChem (CID 115181073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).