2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid

C12H21N3O6 — CID 106279376

IUPAC2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid
SMILESCNC(=O)C(C)(C)CNC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-12(2,10(20)13-3)6-14-11(21)15-7(9(18)19)4-5-8(16)17/h7H,4-6H2,1-3H3,(H,13,20)(H,16,17)(H,18,19)(H2,14,15,21)
InChIKeyDIASNANZKZHQFG-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.62
Rot. Bonds8

About 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid

2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid (PubChem CID 106279376) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid
PubChem CID106279376
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid
SMILESCNC(=O)C(C)(C)CNC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21N3O6/c1-12(2,10(20)13-3)6-14-11(21)15-7(9(18)19)4-5-8(16)17/h7H,4-6H2,1-3H3,(H,13,20)(H,16,17)(H,18,19)(H2,14,15,21)
InChIKeyDIASNANZKZHQFG-UHFFFAOYSA-N
XLogP-0.62
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]butanedioic acid
CID 106279378
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 106279362
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pent-4-ynoic acid
CID 106279306
2-[(2-methoxy-2-oxoethyl)carbamoylamino]pentanedioic acid
CID 61181286
(2S)-5-amino-2-(2,2-dimethylpropylcarbamoylamino)-5-oxopentanoic acid
CID 61209238
2-[(1-carboxy-2,2-dimethylpropyl)carbamoylamino]pentanedioic acid;propane
CID 144741623
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
(2S)-2-[(1-methoxy-2-methylpropan-2-yl)carbamoylamino]pentanedioic acid
CID 104862179
(2S)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]-4-hydroxybutanoic acid
CID 106279185
(2R)-2-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoylamino]butanedioic acid
CID 114167574
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid (CID 106279376) is 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid is CNC(=O)C(C)(C)CNC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid?
The InChIKey is DIASNANZKZHQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-12(2,10(20)13-3)6-14-11(21)15-7(9(18)19)4-5-8(16)17/h7H,4-6H2,1-3H3,(H,13,20)(H,16,17)(H,18,19)(H2,14,15,21).
What are the key properties of 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid?
2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid has a molecular weight of 303.32 g/mol, XLogP of -0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 106279376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).