methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate

C10H18N2O3S — CID 2021513

IUPACmethyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NC1CC1
InChIInChI=1S/C10H18N2O3S/c1-15-9(13)8(5-6-16-2)12-10(14)11-7-3-4-7/h7-8H,3-6H2,1-2H3,(H2,11,12,14)/t8-/m0/s1
InChIKeyIRMRQVUFFKIYLL-QMMMGPOBSA-N
MW246.33 g/mol
LogP0.74
Rot. Bonds6

About methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 2021513) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate
PubChem CID2021513
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Namemethyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NC1CC1
InChIInChI=1S/C10H18N2O3S/c1-15-9(13)8(5-6-16-2)12-10(14)11-7-3-4-7/h7-8H,3-6H2,1-2H3,(H2,11,12,14)/t8-/m0/s1
InChIKeyIRMRQVUFFKIYLL-QMMMGPOBSA-N
XLogP0.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate (CID 2021513) is methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)NC1CC1.
What is the InChIKey of methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is IRMRQVUFFKIYLL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-15-9(13)8(5-6-16-2)12-10(14)11-7-3-4-7/h7-8H,3-6H2,1-2H3,(H2,11,12,14)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 246.33 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopropylcarbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 2021513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).