methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate

C17H31NO4 — CID 175392197

IUPACmethyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)OCCCC1CCCCC1
InChIInChI=1S/C17H31NO4/c1-13(2)12-15(16(19)21-3)18-17(20)22-11-7-10-14-8-5-4-6-9-14/h13-15H,4-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyRBRFGTLKDRSTJK-HNNXBMFYSA-N
MW313.44 g/mol
LogP3.66
Rot. Bonds8

About methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate

methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate (PubChem CID 175392197) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate
PubChem CID175392197
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Namemethyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)OCCCC1CCCCC1
InChIInChI=1S/C17H31NO4/c1-13(2)12-15(16(19)21-3)18-17(20)22-11-7-10-14-8-5-4-6-9-14/h13-15H,4-12H2,1-3H3,(H,18,20)/t15-/m0/s1
InChIKeyRBRFGTLKDRSTJK-HNNXBMFYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate (CID 175392197) is methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)OCCCC1CCCCC1.
What is the InChIKey of methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate?
The InChIKey is RBRFGTLKDRSTJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-13(2)12-15(16(19)21-3)18-17(20)22-11-7-10-14-8-5-4-6-9-14/h13-15H,4-12H2,1-3H3,(H,18,20)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate?
methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate has a molecular weight of 313.44 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-cyclohexylpropoxycarbonylamino)-4-methylpentanoate is sourced from PubChem (CID 175392197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).