(2S)-2-(carbamoylamino)-3-methylbutanoate

C6H11N2O3- — CID 6951086

IUPAC(2S)-2-(carbamoylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(N)=O)C(=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1
InChIKeyJDXMIYHOSFNZKO-BYPYZUCNSA-M
MW159.16 g/mol
LogP-1.57
Rot. Bonds3

About (2S)-2-(carbamoylamino)-3-methylbutanoate

(2S)-2-(carbamoylamino)-3-methylbutanoate (PubChem CID 6951086) has the molecular formula C6H11N2O3- and a molecular weight of 159.16 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-3-methylbutanoate
PubChem CID6951086
Molecular FormulaC6H11N2O3-
Molecular Weight159.16 g/mol
Exact Mass159.08
IUPAC Name(2S)-2-(carbamoylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(N)=O)C(=O)[O-]
InChIInChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1
InChIKeyJDXMIYHOSFNZKO-BYPYZUCNSA-M
XLogP-1.57
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-3-methylbutanoate?
The IUPAC name of (2S)-2-(carbamoylamino)-3-methylbutanoate (CID 6951086) is (2S)-2-(carbamoylamino)-3-methylbutanoate.
What is the SMILES notation for (2S)-2-(carbamoylamino)-3-methylbutanoate?
The canonical SMILES for (2S)-2-(carbamoylamino)-3-methylbutanoate is CC(C)[C@H](NC(N)=O)C(=O)[O-].
What is the InChIKey of (2S)-2-(carbamoylamino)-3-methylbutanoate?
The InChIKey is JDXMIYHOSFNZKO-BYPYZUCNSA-M. The full InChI is InChI=1S/C6H12N2O3/c1-3(2)4(5(9)10)8-6(7)11/h3-4H,1-2H3,(H,9,10)(H3,7,8,11)/p-1/t4-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-3-methylbutanoate?
(2S)-2-(carbamoylamino)-3-methylbutanoate has a molecular weight of 159.16 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 6951086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).