dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate

C21H37NO4 — CID 91721604

IUPACdodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
SMILESC#CCOC(=O)NC(C(=O)OCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C21H37NO4/c1-5-7-8-9-10-11-12-13-14-15-17-25-20(23)19(18(3)4)22-21(24)26-16-6-2/h2,18-19H,5,7-17H2,1,3-4H3,(H,22,24)
InChIKeyZJQIJYWNIHNBSX-UHFFFAOYSA-N
MW367.53 g/mol
LogP4.83
Rot. Bonds15

About dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate

dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate (PubChem CID 91721604) has the molecular formula C21H37NO4 and a molecular weight of 367.53 g/mol. Its IUPAC name is dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate.

Molecular Properties

Compound Namedodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
PubChem CID91721604
Molecular FormulaC21H37NO4
Molecular Weight367.53 g/mol
Exact Mass367.27
IUPAC Namedodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
SMILESC#CCOC(=O)NC(C(=O)OCCCCCCCCCCCC)C(C)C
InChIInChI=1S/C21H37NO4/c1-5-7-8-9-10-11-12-13-14-15-17-25-20(23)19(18(3)4)22-21(24)26-16-6-2/h2,18-19H,5,7-17H2,1,3-4H3,(H,22,24)
InChIKeyZJQIJYWNIHNBSX-UHFFFAOYSA-N
XLogP4.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
pentyl 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 90819509
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
tetradecyl 4-methylsulfanyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91694302
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
dodecyl 3-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoate
CID 91739812

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate?
The IUPAC name of dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate (CID 91721604) is dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate.
What is the SMILES notation for dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate?
The canonical SMILES for dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate is C#CCOC(=O)NC(C(=O)OCCCCCCCCCCCC)C(C)C.
What is the InChIKey of dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate?
The InChIKey is ZJQIJYWNIHNBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO4/c1-5-7-8-9-10-11-12-13-14-15-17-25-20(23)19(18(3)4)22-21(24)26-16-6-2/h2,18-19H,5,7-17H2,1,3-4H3,(H,22,24).
What are the key properties of dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate?
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate has a molecular weight of 367.53 g/mol, XLogP of 4.83, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate is sourced from PubChem (CID 91721604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).