heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate

C18H29NO4 — CID 91727365

IUPACheptyl 2-(furan-2-carbonylamino)-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1ccco1
InChIInChI=1S/C18H29NO4/c1-4-5-6-7-8-11-23-18(21)15(13-14(2)3)19-17(20)16-10-9-12-22-16/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,19,20)
InChIKeyTYKKLNNFHFXVKU-UHFFFAOYSA-N
MW323.43 g/mol
LogP3.94
Rot. Bonds11

About heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate

heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate (PubChem CID 91727365) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate.

Molecular Properties

Compound Nameheptyl 2-(furan-2-carbonylamino)-4-methylpentanoate
PubChem CID91727365
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nameheptyl 2-(furan-2-carbonylamino)-4-methylpentanoate
SMILESCCCCCCCOC(=O)C(CC(C)C)NC(=O)c1ccco1
InChIInChI=1S/C18H29NO4/c1-4-5-6-7-8-11-23-18(21)15(13-14(2)3)19-17(20)16-10-9-12-22-16/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,19,20)
InChIKeyTYKKLNNFHFXVKU-UHFFFAOYSA-N
XLogP3.94
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.94
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

heptyl 2-[(2,6-difluorobenzoyl)amino]-4-methylpentanoate
CID 91717559
pentadecyl 4-methyl-2-[(4-methylbenzoyl)amino]pentanoate
CID 91710762
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
undec-10-enyl 2-(furan-2-carbonylamino)propanoate
CID 6423003
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
ethyl 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 43877560
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
butyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
CID 70548380
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
heptyl 4-(furan-2-carbonylamino)benzoate
CID 565794

Frequently Asked Questions

What is the IUPAC name of heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate?
The IUPAC name of heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate (CID 91727365) is heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate.
What is the SMILES notation for heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate?
The canonical SMILES for heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate is CCCCCCCOC(=O)C(CC(C)C)NC(=O)c1ccco1.
What is the InChIKey of heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate?
The InChIKey is TYKKLNNFHFXVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-4-5-6-7-8-11-23-18(21)15(13-14(2)3)19-17(20)16-10-9-12-22-16/h9-10,12,14-15H,4-8,11,13H2,1-3H3,(H,19,20).
What are the key properties of heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate?
heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate has a molecular weight of 323.43 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(furan-2-carbonylamino)-4-methylpentanoate is sourced from PubChem (CID 91727365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).