dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate

C27H45NO4 — CID 91719450

IUPACdodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)(C)C
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-17-20-31-25(29)24(21-23-18-15-14-16-19-23)28-26(30)32-22-27(2,3)4/h14-16,18-19,24H,5-13,17,20-22H2,1-4H3,(H,28,30)
InChIKeyCYJKCSWETKPVMW-UHFFFAOYSA-N
MW447.66 g/mol
LogP6.83
Rot. Bonds16

About dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate

dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate (PubChem CID 91719450) has the molecular formula C27H45NO4 and a molecular weight of 447.66 g/mol. Its IUPAC name is dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namedodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
PubChem CID91719450
Molecular FormulaC27H45NO4
Molecular Weight447.66 g/mol
Exact Mass447.33
IUPAC Namedodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)(C)C
InChIInChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-17-20-31-25(29)24(21-23-18-15-14-16-19-23)28-26(30)32-22-27(2,3)4/h14-16,18-19,24H,5-13,17,20-22H2,1-4H3,(H,28,30)
InChIKeyCYJKCSWETKPVMW-UHFFFAOYSA-N
XLogP6.83
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.66
LogP ≤ 56.83
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

nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate (CID 91719450) is dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate is CCCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)(C)C.
What is the InChIKey of dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is CYJKCSWETKPVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO4/c1-5-6-7-8-9-10-11-12-13-17-20-31-25(29)24(21-23-18-15-14-16-19-23)28-26(30)32-22-27(2,3)4/h14-16,18-19,24H,5-13,17,20-22H2,1-4H3,(H,28,30).
What are the key properties of dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate?
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 447.66 g/mol, XLogP of 6.83, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 91719450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).