4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid

C12H18N4O5 — CID 167019792

IUPAC4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid
SMILESCN1CCC[C@H]1C(=O)NCC(=O)/N=C(\CC(N)=O)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-16-4-2-3-8(16)11(19)14-6-10(18)15-7(12(20)21)5-9(13)17/h8H,2-6H2,1H3,(H2,13,17)(H,14,19)(H,20,21)/b15-7+/t8-/m0/s1
InChIKeyZDRUROHPFQSHKO-CUXJQWCSSA-N
MW298.30 g/mol
LogP-1.88
Rot. Bonds6

About 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid

4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid (PubChem CID 167019792) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid
PubChem CID167019792
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid
SMILESCN1CCC[C@H]1C(=O)NCC(=O)/N=C(\CC(N)=O)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-16-4-2-3-8(16)11(19)14-6-10(18)15-7(12(20)21)5-9(13)17/h8H,2-6H2,1H3,(H2,13,17)(H,14,19)(H,20,21)/b15-7+/t8-/m0/s1
InChIKeyZDRUROHPFQSHKO-CUXJQWCSSA-N
XLogP-1.88
TPSA142.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-methylpyrrolidine-2-carbohydrazide
CID 12522151
N-[2-(dimethylamino)ethyl]-1-methylpyrrolidine-2-carboxamide;ethane
CID 143685494
propyl (2S)-4-amino-2-[[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]amino]-4-oxobutanoate
CID 165061977
(2S)-1-methyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 139684981
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
(2R)-N-methoxy-1-methylpyrrolidine-2-carboxamide
CID 87416878
N-(3-hydroxy-3-methylbutyl)-1-methylpyrrolidine-2-carboxamide
CID 130257130
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
4-[(1-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 110837340
N-butyl-1-methylpyrrolidine-2-carboxamide;ethane;formaldehyde
CID 142213067
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
(2R)-N-acetyl-1-methylpyrrolidine-2-carboxamide
CID 90115350

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid (CID 167019792) is 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid is CN1CCC[C@H]1C(=O)NCC(=O)/N=C(\CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid?
The InChIKey is ZDRUROHPFQSHKO-CUXJQWCSSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-16-4-2-3-8(16)11(19)14-6-10(18)15-7(12(20)21)5-9(13)17/h8H,2-6H2,1H3,(H2,13,17)(H,14,19)(H,20,21)/b15-7+/t8-/m0/s1.
What are the key properties of 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid?
4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid has a molecular weight of 298.30 g/mol, XLogP of -1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetyl]imino-4-oxobutanoic acid is sourced from PubChem (CID 167019792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).