3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid

C9H17N3O4 — CID 114898904

IUPAC3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCNC(=O)N(C)C
InChIInChI=1S/C9H17N3O4/c1-6(8(14)15)7(13)10-4-5-11-9(16)12(2)3/h6H,4-5H2,1-3H3,(H,10,13)(H,11,16)(H,14,15)
InChIKeyYDROJTISWFJLCC-UHFFFAOYSA-N
MW231.25 g/mol
LogP-0.91
Rot. Bonds5

About 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid

3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898904) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114898904
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)NCCNC(=O)N(C)C
InChIInChI=1S/C9H17N3O4/c1-6(8(14)15)7(13)10-4-5-11-9(16)12(2)3/h6H,4-5H2,1-3H3,(H,10,13)(H,11,16)(H,14,15)
InChIKeyYDROJTISWFJLCC-UHFFFAOYSA-N
XLogP-0.91
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylcarbamoylamino)ethyl]-2-methylpropanamide
CID 108575110
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-2-methyl-3-sulfanylidenepropanamide
CID 83120557
(2S)-2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3-methylbutanamide
CID 83110298
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
(2S,3R)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966520
(2R)-2-amino-N-[2-(dimethylcarbamoylamino)ethyl]butanamide
CID 83110467
2-amino-N-[2-(dimethylcarbamoylamino)ethyl]-3,3-dimethylbutanamide
CID 112555904
2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
CID 83114358
(2S)-2-[2-(dimethylcarbamoylamino)ethylcarbamoylamino]-3,3-dimethylbutanoic acid
CID 83112727
N-[2-(dimethylcarbamoylamino)ethyl]propanamide
CID 83117545
N-[2-(dimethylcarbamoylamino)ethyl]-2-sulfanylacetamide
CID 83117465
N-[2-(dimethylcarbamoylamino)ethyl]-2-piperazin-1-ylpropanamide
CID 83121763

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid (CID 114898904) is 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)NCCNC(=O)N(C)C.
What is the InChIKey of 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is YDROJTISWFJLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-6(8(14)15)7(13)10-4-5-11-9(16)12(2)3/h6H,4-5H2,1-3H3,(H,10,13)(H,11,16)(H,14,15).
What are the key properties of 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 231.25 g/mol, XLogP of -0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).