(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid

C12H21N3O6 — CID 107841529

IUPAC(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid
SMILESCNC(=O)CCN(C)C(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-13-9(16)6-7-15(2)12(21)14-8(11(19)20)4-3-5-10(17)18/h8H,3-7H2,1-2H3,(H,13,16)(H,14,21)(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyARRLKJDDZGGONH-MRVPVSSYSA-N
MW303.31 g/mol
LogP-0.53
Rot. Bonds9

About (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid

(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid (PubChem CID 107841529) has the molecular formula C12H21N3O6 and a molecular weight of 303.31 g/mol. Its IUPAC name is (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid
PubChem CID107841529
Molecular FormulaC12H21N3O6
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid
SMILESCNC(=O)CCN(C)C(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-13-9(16)6-7-15(2)12(21)14-8(11(19)20)4-3-5-10(17)18/h8H,3-7H2,1-2H3,(H,13,16)(H,14,21)(H,17,18)(H,19,20)/t8-/m1/s1
InChIKeyARRLKJDDZGGONH-MRVPVSSYSA-N
XLogP-0.53
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]hexanedioic acid
CID 107840451
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942
(2R)-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]hexanedioic acid
CID 107838523
(2S)-2-[[methyl(3-methylbutyl)carbamoyl]amino]pentanedioic acid
CID 61429121
(2R)-2-[[2-[acetyl(methyl)amino]acetyl]amino]hexanedioic acid
CID 107831537
(2S)-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]hexanoic acid
CID 107145575
(2S)-2-(3-carboxypropanoylamino)hexanedioic acid
CID 134130455
2-[[butyl(methyl)carbamoyl]amino]pentanoic acid
CID 61184623
(2R)-4-hydroxy-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]butanoic acid
CID 107828444
(2S)-4-hydroxy-2-[[2-hydroxyethyl(methyl)carbamoyl]amino]butanoic acid
CID 107826441
2-[[methyl(2-methylpropyl)carbamoyl]amino]pentanedioic acid
CID 61196782
5-[[methyl(3-methylbutyl)carbamoyl]amino]hexanoic acid
CID 82848330

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid?
The IUPAC name of (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid (CID 107841529) is (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid?
The canonical SMILES for (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid is CNC(=O)CCN(C)C(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid?
The InChIKey is ARRLKJDDZGGONH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-13-9(16)6-7-15(2)12(21)14-8(11(19)20)4-3-5-10(17)18/h8H,3-7H2,1-2H3,(H,13,16)(H,14,21)(H,17,18)(H,19,20)/t8-/m1/s1.
What are the key properties of (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid?
(2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid has a molecular weight of 303.31 g/mol, XLogP of -0.53, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]amino]hexanedioic acid is sourced from PubChem (CID 107841529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).