(2S)-2-(carbamoylamino)-3-methylbutanoic acid

C6H12N2O3 — CID 854021

IUPAC(2S)-2-(carbamoylamino)-3-methylbutanoic acid
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)/t4-/m0/s1
InChIKeyJDXMIYHOSFNZKO-BYPYZUCNSA-N
MW160.17 g/mol
LogP-0.24
Rot. Bonds3

About (2S)-2-(carbamoylamino)-3-methylbutanoic acid

(2S)-2-(carbamoylamino)-3-methylbutanoic acid (PubChem CID 854021) has the molecular formula C6H12N2O3 and a molecular weight of 160.17 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-3-methylbutanoic acid
PubChem CID854021
Molecular FormulaC6H12N2O3
Molecular Weight160.17 g/mol
Exact Mass160.08
IUPAC Name(2S)-2-(carbamoylamino)-3-methylbutanoic acid
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)/t4-/m0/s1
InChIKeyJDXMIYHOSFNZKO-BYPYZUCNSA-N
XLogP-0.24
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(carbamoylamino)-3-methylbutanoic acid (CID 854021) is (2S)-2-(carbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(carbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(carbamoylamino)-3-methylbutanoic acid is CC(C)[C@H](NC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-(carbamoylamino)-3-methylbutanoic acid?
The InChIKey is JDXMIYHOSFNZKO-BYPYZUCNSA-N. 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)/t4-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-3-methylbutanoic acid?
(2S)-2-(carbamoylamino)-3-methylbutanoic acid has a molecular weight of 160.17 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 854021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).