methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate

C18H25NO4 — CID 15817702

IUPACmethyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-22-17(20)16(12-14-8-4-2-5-9-14)19-18(21)23-13-15-10-6-3-7-11-15/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyGPCBBYINDBESQY-INIZCTEOSA-N
MW319.40 g/mol
LogP3.42
Rot. Bonds6

About methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 15817702) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID15817702
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Namemethyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-22-17(20)16(12-14-8-4-2-5-9-14)19-18(21)23-13-15-10-6-3-7-11-15/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3,(H,19,21)/t16-/m0/s1
InChIKeyGPCBBYINDBESQY-INIZCTEOSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate (CID 15817702) is methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GPCBBYINDBESQY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO4/c1-22-17(20)16(12-14-8-4-2-5-9-14)19-18(21)23-13-15-10-6-3-7-11-15/h3,6-7,10-11,14,16H,2,4-5,8-9,12-13H2,1H3,(H,19,21)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 319.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 15817702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).