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

C9H14N2O2 — CID 116938180

IUPAC4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
SMILESCC(CC(=O)O)C(N)c1ccc[nH]1
InChIInChI=1S/C9H14N2O2/c1-6(5-8(12)13)9(10)7-3-2-4-11-7/h2-4,6,9,11H,5,10H2,1H3,(H,12,13)
InChIKeyJBHMCNWOHSUUQC-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.13
Rot. Bonds4

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

4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid (PubChem CID 116938180) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
PubChem CID116938180
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
SMILESCC(CC(=O)O)C(N)c1ccc[nH]1
InChIInChI=1S/C9H14N2O2/c1-6(5-8(12)13)9(10)7-3-2-4-11-7/h2-4,6,9,11H,5,10H2,1H3,(H,12,13)
InChIKeyJBHMCNWOHSUUQC-UHFFFAOYSA-N
XLogP1.13
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
CID 116957911
ethyl (3R)-3-amino-2-fluoro-3-(1H-pyrrol-2-yl)propanoate;hydrochloride
CID 171240216
3-amino-N,N-dimethyl-3-(1H-pyrrol-2-yl)propanamide
CID 116850307
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
CID 116940134
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 53424173
5-(4-methylphenyl)-3-(1H-pyrrol-2-yl)pentanoic acid
CID 112519040
(3S)-1,3-diphenyl-3-(1H-pyrrol-2-yl)propan-1-one
CID 102531736
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
2-amino-N,N-dimethyl-2-(1H-pyrrol-2-yl)acetamide
CID 116850119
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
CID 116938199
3-methyl-4-(1H-pyrrol-2-ylamino)butanoic acid
CID 115219718
1,1-bis(1H-pyrrol-2-yl)butan-2-one
CID 56629782

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid?
The IUPAC name of 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid (CID 116938180) is 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid?
The canonical SMILES for 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid is CC(CC(=O)O)C(N)c1ccc[nH]1.
What is the InChIKey of 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid?
The InChIKey is JBHMCNWOHSUUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-6(5-8(12)13)9(10)7-3-2-4-11-7/h2-4,6,9,11H,5,10H2,1H3,(H,12,13).
What are the key properties of 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid?
4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid has a molecular weight of 182.22 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid is sourced from PubChem (CID 116938180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).