methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate

C19H34N2O3 — CID 663938

IUPACmethyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C19H34N2O3/c1-14(2)17(18(22)24-3)20-19(23)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-17H,4-13H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeySTEHQEOMYUNOAE-KRWDZBQOSA-N
MW338.49 g/mol
LogP3.86
Rot. Bonds5

About methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate

methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate (PubChem CID 663938) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
PubChem CID663938
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Namemethyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C
InChIInChI=1S/C19H34N2O3/c1-14(2)17(18(22)24-3)20-19(23)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-17H,4-13H2,1-3H3,(H,20,23)/t17-/m0/s1
InChIKeySTEHQEOMYUNOAE-KRWDZBQOSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate (CID 663938) is methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate is COC(=O)[C@@H](NC(=O)N(C1CCCCC1)C1CCCCC1)C(C)C.
What is the InChIKey of methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
The InChIKey is STEHQEOMYUNOAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-14(2)17(18(22)24-3)20-19(23)21(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h14-17H,4-13H2,1-3H3,(H,20,23)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate?
methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate has a molecular weight of 338.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dicyclohexylcarbamoylamino)-3-methylbutanoate is sourced from PubChem (CID 663938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).