propyl 6-(phenylmethoxycarbonylamino)hexanoate

C17H25NO4 — CID 91699520

IUPACpropyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCOC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-2-13-21-16(19)11-7-4-8-12-18-17(20)22-14-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,18,20)
InChIKeyFANXKJKXVPCYPX-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.43
Rot. Bonds10

About propyl 6-(phenylmethoxycarbonylamino)hexanoate

propyl 6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 91699520) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is propyl 6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namepropyl 6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID91699520
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Namepropyl 6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCOC(=O)CCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C17H25NO4/c1-2-13-21-16(19)11-7-4-8-12-18-17(20)22-14-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,18,20)
InChIKeyFANXKJKXVPCYPX-UHFFFAOYSA-N
XLogP3.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.43
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
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
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
Benzyl (2-oxopropyl)carbamate
CID 22747857
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840

Frequently Asked Questions

What is the IUPAC name of propyl 6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of propyl 6-(phenylmethoxycarbonylamino)hexanoate (CID 91699520) is propyl 6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for propyl 6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for propyl 6-(phenylmethoxycarbonylamino)hexanoate is CCCOC(=O)CCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of propyl 6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is FANXKJKXVPCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-13-21-16(19)11-7-4-8-12-18-17(20)22-14-15-9-5-3-6-10-15/h3,5-6,9-10H,2,4,7-8,11-14H2,1H3,(H,18,20).
What are the key properties of propyl 6-(phenylmethoxycarbonylamino)hexanoate?
propyl 6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 307.39 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 91699520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).