dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate

C22H43NO4 — CID 6424684

IUPACdodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)OCCC)C(C)CC
InChIInChI=1S/C22H43NO4/c1-5-8-9-10-11-12-13-14-15-16-18-26-21(24)20(19(4)7-3)23-22(25)27-17-6-2/h19-20H,5-18H2,1-4H3,(H,23,25)
InChIKeyYSSMOIRNSGFHDK-UHFFFAOYSA-N
MW385.59 g/mol
LogP6.00
Rot. Bonds17

About dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate

dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate (PubChem CID 6424684) has the molecular formula C22H43NO4 and a molecular weight of 385.59 g/mol. Its IUPAC name is dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namedodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
PubChem CID6424684
Molecular FormulaC22H43NO4
Molecular Weight385.59 g/mol
Exact Mass385.32
IUPAC Namedodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCCCOC(=O)C(NC(=O)OCCC)C(C)CC
InChIInChI=1S/C22H43NO4/c1-5-8-9-10-11-12-13-14-15-16-18-26-21(24)20(19(4)7-3)23-22(25)27-17-6-2/h19-20H,5-18H2,1-4H3,(H,23,25)
InChIKeyYSSMOIRNSGFHDK-UHFFFAOYSA-N
XLogP6.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.00
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

dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
decyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424613
heptyl 3-methyl-2-(prop-2-enoxycarbonylamino)pentanoate
CID 6424610
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
heptyl 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 91699768

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
The IUPAC name of dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate (CID 6424684) is dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate.
What is the SMILES notation for dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
The canonical SMILES for dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate is CCCCCCCCCCCCOC(=O)C(NC(=O)OCCC)C(C)CC.
What is the InChIKey of dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
The InChIKey is YSSMOIRNSGFHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO4/c1-5-8-9-10-11-12-13-14-15-16-18-26-21(24)20(19(4)7-3)23-22(25)27-17-6-2/h19-20H,5-18H2,1-4H3,(H,23,25).
What are the key properties of dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate has a molecular weight of 385.59 g/mol, XLogP of 6.00, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate is sourced from PubChem (CID 6424684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).