2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate

C18H27NO4 — CID 91699521

IUPAC2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)COC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-15(2)13-22-17(20)11-7-4-8-12-19-18(21)23-14-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,19,21)
InChIKeyNVNJFDUGMIZDII-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.67
Rot. Bonds10

About 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate

2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 91699521) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID91699521
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)COC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-15(2)13-22-17(20)11-7-4-8-12-19-18(21)23-14-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,19,21)
InChIKeyNVNJFDUGMIZDII-UHFFFAOYSA-N
XLogP3.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.67
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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Related Compounds

MG-132
CID 462382
Calpeptin
CID 73364
MG-262
CID 490002
4-(((Benzyloxy)carbonyl)amino)butanoic acid
CID 21184
Benzyloxycarbonyl-L-phenylalanine
CID 70878
IN2-(benzyloxycarbonyl)-N6-(tert-butoxycarbonyl)-L-lysine
CID 98765
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
N-Carbobenzoyl-DL-valine
CID 97743
MG-115
CID 9868928
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
4-(((Benzyloxy)(hydroxy)methylidene)amino)cyclohexane-1-carboxylic acid
CID 285247
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate (CID 91699521) is 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate is CC(C)COC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is NVNJFDUGMIZDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-15(2)13-22-17(20)11-7-4-8-12-19-18(21)23-14-16-9-5-3-6-10-16/h3,5-6,9-10,15H,4,7-8,11-14H2,1-2H3,(H,19,21).
What are the key properties of 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate?
2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 321.42 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 91699521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).