(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid

C6H12N2O4 — CID 61196089

IUPAC(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid
SMILESCN(C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H12N2O4/c1-8(2)6(12)7-4(3-9)5(10)11/h4,9H,3H2,1-2H3,(H,7,12)(H,10,11)/t4-/m0/s1
InChIKeyJHEXVKPATGVXEL-BYPYZUCNSA-N
MW176.17 g/mol
LogP-1.30
Rot. Bonds3

About (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid

(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid (PubChem CID 61196089) has the molecular formula C6H12N2O4 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid
PubChem CID61196089
Molecular FormulaC6H12N2O4
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid
SMILESCN(C)C(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C6H12N2O4/c1-8(2)6(12)7-4(3-9)5(10)11/h4,9H,3H2,1-2H3,(H,7,12)(H,10,11)/t4-/m0/s1
InChIKeyJHEXVKPATGVXEL-BYPYZUCNSA-N
XLogP-1.30
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid (CID 61196089) is (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid is CN(C)C(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid?
The InChIKey is JHEXVKPATGVXEL-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O4/c1-8(2)6(12)7-4(3-9)5(10)11/h4,9H,3H2,1-2H3,(H,7,12)(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid?
(2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid has a molecular weight of 176.17 g/mol, XLogP of -1.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylcarbamoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 61196089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).