methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate

C20H31NO6 — CID 6710239

IUPACmethyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)OCC=Cc1ccc(CCCCCCO)o1)C(C)C
InChIInChI=1S/C20H31NO6/c1-15(2)18(19(23)25-3)21-20(24)26-14-8-10-17-12-11-16(27-17)9-6-4-5-7-13-22/h8,10-12,15,18,22H,4-7,9,13-14H2,1-3H3,(H,21,24)/t18-/m0/s1
InChIKeyNXXRHHJZLOBQLU-SFHVURJKSA-N
MW381.47 g/mol
LogP3.31
Rot. Bonds12

About methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate

methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate (PubChem CID 6710239) has the molecular formula C20H31NO6 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate
PubChem CID6710239
Molecular FormulaC20H31NO6
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Namemethyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)OCC=Cc1ccc(CCCCCCO)o1)C(C)C
InChIInChI=1S/C20H31NO6/c1-15(2)18(19(23)25-3)21-20(24)26-14-8-10-17-12-11-16(27-17)9-6-4-5-7-13-22/h8,10-12,15,18,22H,4-7,9,13-14H2,1-3H3,(H,21,24)/t18-/m0/s1
InChIKeyNXXRHHJZLOBQLU-SFHVURJKSA-N
XLogP3.31
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate (CID 6710239) is methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)OCC=Cc1ccc(CCCCCCO)o1)C(C)C.
What is the InChIKey of methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate?
The InChIKey is NXXRHHJZLOBQLU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31NO6/c1-15(2)18(19(23)25-3)21-20(24)26-14-8-10-17-12-11-16(27-17)9-6-4-5-7-13-22/h8,10-12,15,18,22H,4-7,9,13-14H2,1-3H3,(H,21,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate?
methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate has a molecular weight of 381.47 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[5-(6-hydroxyhexyl)furan-2-yl]prop-2-enoxycarbonylamino]-3-methylbutanoate is sourced from PubChem (CID 6710239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).