methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate

C17H30N2O3 — CID 934212

IUPACmethyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H30N2O3/c1-13(16(20)22-2)18-17(21)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-15H,3-12H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyUNYCTOZNDRCPJZ-ZDUSSCGKSA-N
MW310.44 g/mol
LogP3.22
Rot. Bonds4

About methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate

methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate (PubChem CID 934212) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate
PubChem CID934212
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Namemethyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)N(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C17H30N2O3/c1-13(16(20)22-2)18-17(21)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-15H,3-12H2,1-2H3,(H,18,21)/t13-/m0/s1
InChIKeyUNYCTOZNDRCPJZ-ZDUSSCGKSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.22
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)propanoate?
The IUPAC name of methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate (CID 934212) is methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate is COC(=O)[C@H](C)NC(=O)N(C1CCCCC1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate?
The InChIKey is UNYCTOZNDRCPJZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-13(16(20)22-2)18-17(21)19(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h13-15H,3-12H2,1-2H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate?
methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate has a molecular weight of 310.44 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dicyclohexylcarbamoylamino)propanoate is sourced from PubChem (CID 934212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).