3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid

C11H17N3O3 — CID 115181349

IUPAC3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CCc1ccc[nH]1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H17N3O3/c1-14(6-4-8-3-2-5-13-8)11(17)9(12)7-10(15)16/h2-3,5,9,13H,4,6-7,12H2,1H3,(H,15,16)
InChIKeyDQHYAOWZELCEBC-UHFFFAOYSA-N
MW239.28 g/mol
LogP-0.18
Rot. Bonds6

About 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid

3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid (PubChem CID 115181349) has the molecular formula C11H17N3O3 and a molecular weight of 239.28 g/mol. Its IUPAC name is 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid
PubChem CID115181349
Molecular FormulaC11H17N3O3
Molecular Weight239.28 g/mol
Exact Mass239.13
IUPAC Name3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid
SMILESCN(CCc1ccc[nH]1)C(=O)C(N)CC(=O)O
InChIInChI=1S/C11H17N3O3/c1-14(6-4-8-3-2-5-13-8)11(17)9(12)7-10(15)16/h2-3,5,9,13H,4,6-7,12H2,1H3,(H,15,16)
InChIKeyDQHYAOWZELCEBC-UHFFFAOYSA-N
XLogP-0.18
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(hydroxymethyl)-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]butanamide
CID 115186753
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
3-amino-4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 115181352
4-amino-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]pentanamide
CID 115156814
4-amino-N,3-dimethyl-N-[2-(1H-pyrrol-2-yl)ethyl]butanamide
CID 115156483
3-amino-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115153081
3-chloro-N-methyl-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162696
2-[carboxymethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]acetic acid
CID 67686258
1-N-methyl-1-N-[2-(1H-pyrrol-2-yl)ethyl]propane-1,2-diamine
CID 115196941
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 53424173
3-amino-4-[methyl(2-methylpropyl)amino]-4-oxobutanoic acid
CID 64895078
2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
CID 115144653

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid (CID 115181349) is 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid is CN(CCc1ccc[nH]1)C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid?
The InChIKey is DQHYAOWZELCEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-14(6-4-8-3-2-5-13-8)11(17)9(12)7-10(15)16/h2-3,5,9,13H,4,6-7,12H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid?
3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid has a molecular weight of 239.28 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 115181349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).