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

C9H15N3O2 — CID 116957911

IUPAC3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
SMILESCNC(c1ccc[nH]1)C(N)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-11-9(6(10)5-8(13)14)7-3-2-4-12-7/h2-4,6,9,11-12H,5,10H2,1H3,(H,13,14)
InChIKeyMGJFXKWDNOGTSO-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.08
Rot. Bonds5

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

3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid (PubChem CID 116957911) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
PubChem CID116957911
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
SMILESCNC(c1ccc[nH]1)C(N)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-11-9(6(10)5-8(13)14)7-3-2-4-12-7/h2-4,6,9,11-12H,5,10H2,1H3,(H,13,14)
InChIKeyMGJFXKWDNOGTSO-UHFFFAOYSA-N
XLogP0.08
TPSA91.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
CID 116938180
N,2-dimethyl-1-(1H-pyrrol-2-yl)propane-1,3-diamine
CID 116948725
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
CID 116940134
3-amino-4-(methylamino)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanoic acid
CID 116957926
3-amino-4-(methylamino)-4-(4-propan-2-yloxyphenyl)butanoic acid
CID 116957906
5-(4-methylphenyl)-3-(1H-pyrrol-2-yl)pentanoic acid
CID 112519040
3-amino-N,N-dimethyl-3-(1H-pyrrol-2-yl)propanamide
CID 116850307
3-methyl-2-[methylamino(1H-pyrrol-2-yl)methyl]butanenitrile
CID 116960694
1-N-methyl-1-(1H-pyrrol-2-yl)butane-1,3-diamine
CID 116948881
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 53424173
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
methyl 2-hydroxy-2-(1H-pyrrol-2-yl)acetate
CID 83528987

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid?
The IUPAC name of 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid (CID 116957911) is 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid?
The canonical SMILES for 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid is CNC(c1ccc[nH]1)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid?
The InChIKey is MGJFXKWDNOGTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-11-9(6(10)5-8(13)14)7-3-2-4-12-7/h2-4,6,9,11-12H,5,10H2,1H3,(H,13,14).
What are the key properties of 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid?
3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.08, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid is sourced from PubChem (CID 116957911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).