3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid

C8H13N3O2 — CID 115241470

IUPAC3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid
SMILESNC(CNc1cc[nH]c1)CC(=O)O
InChIInChI=1S/C8H13N3O2/c9-6(3-8(12)13)4-11-7-1-2-10-5-7/h1-2,5-6,10-11H,3-4,9H2,(H,12,13)
InChIKeyQVTHBSWMVHEAMB-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.23
Rot. Bonds5

About 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid

3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid (PubChem CID 115241470) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid
PubChem CID115241470
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid
SMILESNC(CNc1cc[nH]c1)CC(=O)O
InChIInChI=1S/C8H13N3O2/c9-6(3-8(12)13)4-11-7-1-2-10-5-7/h1-2,5-6,10-11H,3-4,9H2,(H,12,13)
InChIKeyQVTHBSWMVHEAMB-UHFFFAOYSA-N
XLogP0.23
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1H-pyrrol-3-ylamino)pentanoic acid
CID 115218878
3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid
CID 115163232
3-amino-4-(2,4-difluoroanilino)butanoic acid
CID 115241465
3-amino-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115241453
3-amino-4-(3,4-dihydro-2H-thiochromen-6-ylamino)butanoic acid
CID 115241504
4-amino-2,2-dimethyl-N-(1H-pyrrol-3-yl)butanamide
CID 115156893
N-methyl-N'-(1H-pyrrol-3-yl)methanediamine
CID 115226530
(3S,5R)-3-amino-7-anilino-5-methylheptanoic acid
CID 68857725
3-amino-4-(4,5-dimethoxy-2-methylanilino)butanoic acid
CID 115241480
3-amino-4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115241899
(2S)-4-amino-4-oxo-2-(1H-pyrrole-3-carbonylamino)butanoic acid
CID 110834824
N-(2-piperazin-1-ylpropyl)-1H-pyrrol-3-amine
CID 115255619

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid?
The IUPAC name of 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid (CID 115241470) is 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid.
What is the SMILES notation for 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid?
The canonical SMILES for 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid is NC(CNc1cc[nH]c1)CC(=O)O.
What is the InChIKey of 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid?
The InChIKey is QVTHBSWMVHEAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c9-6(3-8(12)13)4-11-7-1-2-10-5-7/h1-2,5-6,10-11H,3-4,9H2,(H,12,13).
What are the key properties of 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid?
3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid is sourced from PubChem (CID 115241470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).