2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid

C10H19N3O3 — CID 115179485

IUPAC2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid
SMILESCN1CCC(CCNC(=O)C(N)C(=O)O)C1
InChIInChI=1S/C10H19N3O3/c1-13-5-3-7(6-13)2-4-12-9(14)8(11)10(15)16/h7-8H,2-6,11H2,1H3,(H,12,14)(H,15,16)
InChIKeyKQIHEPBSPGINTE-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.14
Rot. Bonds5

About 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid

2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid (PubChem CID 115179485) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid
PubChem CID115179485
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid
SMILESCN1CCC(CCNC(=O)C(N)C(=O)O)C1
InChIInChI=1S/C10H19N3O3/c1-13-5-3-7(6-13)2-4-12-9(14)8(11)10(15)16/h7-8H,2-6,11H2,1H3,(H,12,14)(H,15,16)
InChIKeyKQIHEPBSPGINTE-UHFFFAOYSA-N
XLogP-1.14
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-hydroxy-N-[2-(1-methylpyrrolidin-3-yl)ethyl]propanamide
CID 115180122
N'-[2-(1-methylpyrrolidin-3-yl)ethyl]oxamide
CID 115192169
(2S)-2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide
CID 103814143
4-[2-(1-methylpyrrolidin-3-yl)ethylamino]-4-oxobutanoic acid
CID 115163740
(2S)-2-amino-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61146973
2-amino-3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]butanamide;dihydrochloride
CID 119865894
2-methyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220913
1-[2-(1-methylpyrrolidin-3-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 115183879
2-(1-methylpiperidin-3-yl)ethylurea
CID 115168583
ethane;N-[2-(1-methylpiperidin-4-yl)ethyl]acetamide
CID 145305078
2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoic acid
CID 114515260
1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243109

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid (CID 115179485) is 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid is CN1CCC(CCNC(=O)C(N)C(=O)O)C1.
What is the InChIKey of 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid?
The InChIKey is KQIHEPBSPGINTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-13-5-3-7(6-13)2-4-12-9(14)8(11)10(15)16/h7-8H,2-6,11H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid?
2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(1-methylpyrrolidin-3-yl)ethylamino]-3-oxopropanoic acid is sourced from PubChem (CID 115179485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).