(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid

C13H23N3O5 — CID 63274978

IUPAC(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
SMILESCN1CCC(CN(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1
InChIInChI=1S/C13H23N3O5/c1-15-6-5-9(7-15)8-16(2)13(21)14-10(12(19)20)3-4-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyZVVSSMLZIVRSBU-AXDSSHIGSA-N
MW301.34 g/mol
LogP-0.10
Rot. Bonds7

About (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid

(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid (PubChem CID 63274978) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
PubChem CID63274978
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid
SMILESCN1CCC(CN(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1
InChIInChI=1S/C13H23N3O5/c1-15-6-5-9(7-15)8-16(2)13(21)14-10(12(19)20)3-4-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1
InChIKeyZVVSSMLZIVRSBU-AXDSSHIGSA-N
XLogP-0.10
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 ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2R)-5-amino-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 107830868
(2S)-2-[[cyclopentylmethyl(methyl)carbamoyl]amino]pentanedioic acid
CID 63657379
(2S)-4-hydroxy-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]butanoic acid
CID 107827740
(2S)-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]hexanoic acid
CID 107146078
(2S)-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanedioic acid
CID 63707575
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
(2R)-4-methyl-2-[[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63234972
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275109
(2S,3S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanoic acid
CID 63275285
2-[[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]amino]pentanedioic acid
CID 63859361
3-methyl-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 115164653
(2S)-5-amino-2-[[cyclohexylmethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61443524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid (CID 63274978) is (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid is CN1CCC(CN(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C1.
What is the InChIKey of (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid?
The InChIKey is ZVVSSMLZIVRSBU-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-15-6-5-9(7-15)8-16(2)13(21)14-10(12(19)20)3-4-11(17)18/h9-10H,3-8H2,1-2H3,(H,14,21)(H,17,18)(H,19,20)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid?
(2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid has a molecular weight of 301.34 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]carbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 63274978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).