(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid

C12H22N4O4 — CID 106021134

IUPAC(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCN1CCCC1CNC(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O4/c1-16-6-2-3-8(16)7-14-12(20)15-9(11(18)19)4-5-10(13)17/h8-9H,2-7H2,1H3,(H2,13,17)(H,18,19)(H2,14,15,20)/t8?,9-/m1/s1
InChIKeyXYPYYUHTQVIJOJ-YGPZHTELSA-N
MW286.33 g/mol
LogP-0.90
Rot. Bonds7

About (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid

(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid (PubChem CID 106021134) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
PubChem CID106021134
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid
SMILESCN1CCCC1CNC(=O)N[C@H](CCC(N)=O)C(=O)O
InChIInChI=1S/C12H22N4O4/c1-16-6-2-3-8(16)7-14-12(20)15-9(11(18)19)4-5-10(13)17/h8-9H,2-7H2,1H3,(H2,13,17)(H,18,19)(H2,14,15,20)/t8?,9-/m1/s1
InChIKeyXYPYYUHTQVIJOJ-YGPZHTELSA-N
XLogP-0.90
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 106020826
(2S)-4-hydroxy-2-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 114005552
(2R)-5-amino-2-[(1-methylpiperidin-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 107830775
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
4-amino-2-[(1,4-dimethylpiperazin-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63896582
(2S)-5-amino-2-[(1-ethylpyrrolidin-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 61205667
3-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021158
(2S)-5-amino-2-(2-bicyclo[2.2.1]heptanylmethylcarbamoylamino)-5-oxopentanoic acid
CID 63682389
(2R)-3-(1H-imidazol-5-yl)-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]propanoic acid
CID 106021229
5-amino-2-(2-cyclopropylpropylcarbamoylamino)-5-oxopentanoic acid
CID 113363508
(2S)-5-amino-2-[(3-ethyl-4-methylpiperazine-1-carbonyl)amino]-5-oxopentanoic acid
CID 63615693
4-methyl-5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pentanoic acid
CID 106021011

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The IUPAC name of (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid (CID 106021134) is (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The canonical SMILES for (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid is CN1CCCC1CNC(=O)N[C@H](CCC(N)=O)C(=O)O.
What is the InChIKey of (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
The InChIKey is XYPYYUHTQVIJOJ-YGPZHTELSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-16-6-2-3-8(16)7-14-12(20)15-9(11(18)19)4-5-10(13)17/h8-9H,2-7H2,1H3,(H2,13,17)(H,18,19)(H2,14,15,20)/t8?,9-/m1/s1.
What are the key properties of (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid?
(2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid has a molecular weight of 286.33 g/mol, XLogP of -0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-2-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 106021134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).