(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid

C12H23N3O5 — CID 107840772

IUPAC(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid
SMILESCC(CN(C)C)NC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(7-15(2)3)13-12(20)14-9(11(18)19)5-4-6-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H2,13,14,20)/t8?,9-/m1/s1
InChIKeyFZOHMZWAFZZEFF-YGPZHTELSA-N
MW289.33 g/mol
LogP-0.06
Rot. Bonds9

About (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid

(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid (PubChem CID 107840772) has the molecular formula C12H23N3O5 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid
PubChem CID107840772
Molecular FormulaC12H23N3O5
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid
SMILESCC(CN(C)C)NC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H23N3O5/c1-8(7-15(2)3)13-12(20)14-9(11(18)19)5-4-6-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H2,13,14,20)/t8?,9-/m1/s1
InChIKeyFZOHMZWAFZZEFF-YGPZHTELSA-N
XLogP-0.06
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(dimethylamino)propan-2-ylcarbamoylamino]pentanedioic acid
CID 82950117
(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
(2S)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-methoxy-5-oxopentanoic acid
CID 107828696
6-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanoic acid
CID 82937405
4-[1-(dimethylamino)propan-2-ylcarbamoylamino]-4-oxobutanoic acid
CID 82937494
(2R)-2-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]hexanedioic acid
CID 107838523
(2R)-2-(hexan-3-ylcarbamoylamino)hexanedioic acid
CID 107839582
(2R)-2-[(1-methylcyclohexyl)carbamoylamino]hexanedioic acid
CID 107839454
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-3-methylbutanoic acid
CID 82939192
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
5-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 82845875
(2R)-2-(dicyclopropylmethylcarbamoylamino)hexanedioic acid
CID 107839000

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid?
The IUPAC name of (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid (CID 107840772) is (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid.
What is the SMILES notation for (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid?
The canonical SMILES for (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid is CC(CN(C)C)NC(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid?
The InChIKey is FZOHMZWAFZZEFF-YGPZHTELSA-N. The full InChI is InChI=1S/C12H23N3O5/c1-8(7-15(2)3)13-12(20)14-9(11(18)19)5-4-6-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H2,13,14,20)/t8?,9-/m1/s1.
What are the key properties of (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid?
(2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid has a molecular weight of 289.33 g/mol, XLogP of -0.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(dimethylamino)propan-2-ylcarbamoylamino]hexanedioic acid is sourced from PubChem (CID 107840772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).