methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate

C12H23NO5 — CID 87954026

IUPACmethyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
SMILESCCCCOC(=O)NC(C(=O)OC)C(O)CCC
InChIInChI=1S/C12H23NO5/c1-4-6-8-18-12(16)13-10(11(15)17-3)9(14)7-5-2/h9-10,14H,4-8H2,1-3H3,(H,13,16)
InChIKeyOGFZUJJOBVEZKP-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.22
Rot. Bonds8

About methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate

methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate (PubChem CID 87954026) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
PubChem CID87954026
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Namemethyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate
SMILESCCCCOC(=O)NC(C(=O)OC)C(O)CCC
InChIInChI=1S/C12H23NO5/c1-4-6-8-18-12(16)13-10(11(15)17-3)9(14)7-5-2/h9-10,14H,4-8H2,1-3H3,(H,13,16)
InChIKeyOGFZUJJOBVEZKP-UHFFFAOYSA-N
XLogP1.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate 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

ethyl 2-(butoxycarbonylamino)-5-cyclohexyl-3-hydroxypentanoate
CID 67935428
methyl (2R)-2-(butoxycarbonylamino)butanoate
CID 137445344
propan-2-yl (3S)-2-(butoxycarbonylamino)-3-hydroxybutanoate
CID 87984973
methyl 2-(butoxycarbonylamino)-3-hydroxypropanoate
CID 87374830
butyl N-(1-aminoethyl)carbamate
CID 87930052
methyl (2R,3R)-3-hydroxy-2-methylhexanoate
CID 12755434
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
butyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 163133686
butyl N-[(2R)-1-hydroxy-3-methoxypropan-2-yl]carbamate
CID 88937334
methyl 2-hydroxypentanoate
CID 543619

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate?
The IUPAC name of methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate (CID 87954026) is methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate.
What is the SMILES notation for methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate?
The canonical SMILES for methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate is CCCCOC(=O)NC(C(=O)OC)C(O)CCC.
What is the InChIKey of methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate?
The InChIKey is OGFZUJJOBVEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5/c1-4-6-8-18-12(16)13-10(11(15)17-3)9(14)7-5-2/h9-10,14H,4-8H2,1-3H3,(H,13,16).
What are the key properties of methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate?
methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate has a molecular weight of 261.32 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butoxycarbonylamino)-3-hydroxyhexanoate is sourced from PubChem (CID 87954026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).