3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid

C9H14N2O2 — CID 115219718

IUPAC3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid
SMILESCC(CNc1ccc[nH]1)CC(=O)O
InChIInChI=1S/C9H14N2O2/c1-7(5-9(12)13)6-11-8-3-2-4-10-8/h2-4,7,10-11H,5-6H2,1H3,(H,12,13)
InChIKeyFKSMUVOKDIFZGP-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.54
Rot. Bonds5

About 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid

3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid (PubChem CID 115219718) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid
PubChem CID115219718
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid
SMILESCC(CNc1ccc[nH]1)CC(=O)O
InChIInChI=1S/C9H14N2O2/c1-7(5-9(12)13)6-11-8-3-2-4-10-8/h2-4,7,10-11H,5-6H2,1H3,(H,12,13)
InChIKeyFKSMUVOKDIFZGP-UHFFFAOYSA-N
XLogP1.54
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[methyl(1H-pyrrol-2-yl)amino]butanoic acid
CID 115219832
3-methyl-4-(pyridin-2-ylamino)butanoic acid
CID 115219759
3-methyl-4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959349
3-methyl-4-(2-sulfamoylanilino)butanoic acid
CID 81065364
3-methyl-4-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 66667433
4-benzamido-3-methylbutanoic acid
CID 81064617
4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
CID 115219744
N,N'-bis(1H-pyrrol-2-yl)ethane-1,2-diamine
CID 163759001
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
1H-pyrrol-2-ylcarbamic acid
CID 57129797
4-[(3-carbamoyl-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81065361
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid (CID 115219718) is 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid is CC(CNc1ccc[nH]1)CC(=O)O.
What is the InChIKey of 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid?
The InChIKey is FKSMUVOKDIFZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(5-9(12)13)6-11-8-3-2-4-10-8/h2-4,7,10-11H,5-6H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid?
3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid is sourced from PubChem (CID 115219718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).