2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid

C13H23N3O5 — CID 79311373

IUPAC2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
SMILESCN(CC1CCCN1C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O5/c1-15-7-3-4-9(15)8-16(2)13(21)14-10(12(19)20)5-6-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)
InChIKeyVRUGXIGHLIJBNL-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.04
Rot. Bonds7

About 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid

2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid (PubChem CID 79311373) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
PubChem CID79311373
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
SMILESCN(CC1CCCN1C)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23N3O5/c1-15-7-3-4-9(15)8-16(2)13(21)14-10(12(19)20)5-6-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)
InChIKeyVRUGXIGHLIJBNL-UHFFFAOYSA-N
XLogP0.04
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 63274978
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79315110
(2R)-3,3-dimethyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 103928149
(2R)-2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]butanoic acid
CID 79315607
6-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-6-oxohexanoic acid
CID 79311151
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylcarbamoyl]amino]pentanoic acid
CID 79315116
2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]pentanedioic acid
CID 63859361
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 63707575

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid (CID 79311373) is 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid is CN(CC1CCCN1C)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid?
The InChIKey is VRUGXIGHLIJBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-15-7-3-4-9(15)8-16(2)13(21)14-10(12(19)20)5-6-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20).
What are the key properties of 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid?
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid has a molecular weight of 301.34 g/mol, XLogP of 0.04, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 79311373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).