(2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid

C7H14N2O3 — CID 30077188

IUPAC(2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H14N2O3/c1-4(2)5(6(10)11)9-7(12)8-3/h4-5H,1-3H3,(H,10,11)(H2,8,9,12)/t5-/m0/s1
InChIKeyFIVLMQSOKUXUCA-YFKPBYRVSA-N
MW174.20 g/mol
LogP0.02
Rot. Bonds3

About (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid

(2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid (PubChem CID 30077188) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid
PubChem CID30077188
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Name(2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid
SMILESCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H14N2O3/c1-4(2)5(6(10)11)9-7(12)8-3/h4-5H,1-3H3,(H,10,11)(H2,8,9,12)/t5-/m0/s1
InChIKeyFIVLMQSOKUXUCA-YFKPBYRVSA-N
XLogP0.02
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid (CID 30077188) is (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid is CNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid?
The InChIKey is FIVLMQSOKUXUCA-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-4(2)5(6(10)11)9-7(12)8-3/h4-5H,1-3H3,(H,10,11)(H2,8,9,12)/t5-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid?
(2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid has a molecular weight of 174.20 g/mol, XLogP of 0.02, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylcarbamoylamino)butanoic acid is sourced from PubChem (CID 30077188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).