(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid

C11H20N4O4 — CID 63717924

IUPAC(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN1CCC(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)C1
InChIInChI=1S/C11H20N4O4/c1-15-3-2-7(6-15)5-13-11(19)14-8(10(17)18)4-9(12)16/h7-8H,2-6H2,1H3,(H2,12,16)(H,17,18)(H2,13,14,19)/t7?,8-/m0/s1
InChIKeyGEWNAPAYMXIMIN-MQWKRIRWSA-N
MW272.31 g/mol
LogP-1.43
Rot. Bonds6

About (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid

(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 63717924) has the molecular formula C11H20N4O4 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID63717924
Molecular FormulaC11H20N4O4
Molecular Weight272.31 g/mol
Exact Mass272.15
IUPAC Name(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCN1CCC(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)C1
InChIInChI=1S/C11H20N4O4/c1-15-3-2-7(6-15)5-13-11(19)14-8(10(17)18)4-9(12)16/h7-8H,2-6H2,1H3,(H2,12,16)(H,17,18)(H2,13,14,19)/t7?,8-/m0/s1
InChIKeyGEWNAPAYMXIMIN-MQWKRIRWSA-N
XLogP-1.43
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 5-1.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-5-amino-2-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830775
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63896582
(2S)-4-amino-2-(cyclobutylmethylcarbamoylamino)-4-oxobutanoic acid
CID 63714418
4-amino-2-[(4-methylmorpholin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 79071157
(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
4-amino-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62131450
(2S)-4-hydroxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]butanoic acid
CID 107827202
(2S)-5-amino-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 61205667
(2R)-4-amino-4-oxo-2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 107827583
3-methoxy-2-[(1-methylpiperidin-3-yl)methylcarbamoylamino]propanoic acid
CID 81084966
(2R)-4-amino-2-(cyclohex-3-en-1-ylmethylcarbamoylamino)-4-oxobutanoic acid
CID 107827339
(2S)-4-amino-2-[(1-methylpiperidine-4-carbonyl)amino]-4-oxobutanoic acid
CID 110837241

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid (CID 63717924) is (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid is CN1CCC(CNC(=O)N[C@@H](CC(N)=O)C(=O)O)C1.
What is the InChIKey of (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is GEWNAPAYMXIMIN-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H20N4O4/c1-15-3-2-7(6-15)5-13-11(19)14-8(10(17)18)4-9(12)16/h7-8H,2-6H2,1H3,(H2,12,16)(H,17,18)(H2,13,14,19)/t7?,8-/m0/s1.
What are the key properties of (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid?
(2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 272.31 g/mol, XLogP of -1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[(1-methylpyrrolidin-3-yl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 63717924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).