3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid

C10H15N3O3 — CID 115181331

IUPAC3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
SMILESNC(CC(=O)O)C(=O)NCCc1ccc[nH]1
InChIInChI=1S/C10H15N3O3/c11-8(6-9(14)15)10(16)13-5-3-7-2-1-4-12-7/h1-2,4,8,12H,3,5-6,11H2,(H,13,16)(H,14,15)
InChIKeyZOAKYKSGNICEHY-UHFFFAOYSA-N
MW225.25 g/mol
LogP-0.52
Rot. Bonds6

About 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid

3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid (PubChem CID 115181331) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
PubChem CID115181331
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
SMILESNC(CC(=O)O)C(=O)NCCc1ccc[nH]1
InChIInChI=1S/C10H15N3O3/c11-8(6-9(14)15)10(16)13-5-3-7-2-1-4-12-7/h1-2,4,8,12H,3,5-6,11H2,(H,13,16)(H,14,15)
InChIKeyZOAKYKSGNICEHY-UHFFFAOYSA-N
XLogP-0.52
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 18330162
N-[2-(1H-pyrrol-2-yl)ethyl]prop-2-ynamide
CID 130684110
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
2-amino-4-oxo-4-(1H-pyrrol-2-ylmethylamino)butanoic acid
CID 115181073
3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181342
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
CID 53424173
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
2-amino-N'-methyl-3-(1H-pyrrol-2-yl)propanehydrazide
CID 116849541
3-amino-N-[2-(1H-pyrrol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 115161673
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid (CID 115181331) is 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid is NC(CC(=O)O)C(=O)NCCc1ccc[nH]1.
What is the InChIKey of 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid?
The InChIKey is ZOAKYKSGNICEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c11-8(6-9(14)15)10(16)13-5-3-7-2-1-4-12-7/h1-2,4,8,12H,3,5-6,11H2,(H,13,16)(H,14,15).
What are the key properties of 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid?
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid has a molecular weight of 225.25 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid is sourced from PubChem (CID 115181331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).