ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate

C16H23NO5 — CID 21392364

IUPACethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)C(O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-2-21-15(19)14(18)10-6-7-11-17-16(20)22-12-13-8-4-3-5-9-13/h3-5,8-9,14,18H,2,6-7,10-12H2,1H3,(H,17,20)
InChIKeyCNMJWWOYQBTYEA-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.01
Rot. Bonds9

About ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate

ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 21392364) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID21392364
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Nameethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCCOC(=O)C(O)CCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO5/c1-2-21-15(19)14(18)10-6-7-11-17-16(20)22-12-13-8-4-3-5-9-13/h3-5,8-9,14,18H,2,6-7,10-12H2,1H3,(H,17,20)
InChIKeyCNMJWWOYQBTYEA-UHFFFAOYSA-N
XLogP2.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl N-(6-methylheptyl)carbamate
CID 59918495
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
benzyl 2-hydroxydecanoate
CID 139390218
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
3-hydroxy-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 15916886
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate (CID 21392364) is ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate is CCOC(=O)C(O)CCCCNC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is CNMJWWOYQBTYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-2-21-15(19)14(18)10-6-7-11-17-16(20)22-12-13-8-4-3-5-9-13/h3-5,8-9,14,18H,2,6-7,10-12H2,1H3,(H,17,20).
What are the key properties of ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate?
ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 309.36 g/mol, XLogP of 2.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 21392364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).