(2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid

C11H20N2O4 — CID 7529599

IUPAC(2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NC[C@H]1CCCO1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1
InChIKeyQAXMDSODKYUYCP-BDAKNGLRSA-N
MW244.29 g/mol
LogP0.57
Rot. Bonds5

About (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid

(2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid (PubChem CID 7529599) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid
PubChem CID7529599
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name(2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid
SMILESCC(C)[C@H](NC(=O)NC[C@H]1CCCO1)C(=O)O
InChIInChI=1S/C11H20N2O4/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1
InChIKeyQAXMDSODKYUYCP-BDAKNGLRSA-N
XLogP0.57
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid (CID 7529599) is (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid is CC(C)[C@H](NC(=O)NC[C@H]1CCCO1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid?
The InChIKey is QAXMDSODKYUYCP-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-7(2)9(10(14)15)13-11(16)12-6-8-4-3-5-17-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t8-,9+/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid?
(2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[(2R)-oxolan-2-yl]methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 7529599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).