decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate

C23H33NO4 — CID 91719524

IUPACdecyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NC(Cc1ccccc1)C(=O)OCCCCCCCCCC
InChIInChI=1S/C23H33NO4/c1-3-5-6-7-8-9-10-14-18-27-22(25)21(24-23(26)28-17-4-2)19-20-15-12-11-13-16-20/h2,11-13,15-16,21H,3,5-10,14,17-19H2,1H3,(H,24,26)
InChIKeyNJCKLSUMZNFBQY-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.64
Rot. Bonds14

About decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate

decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate (PubChem CID 91719524) has the molecular formula C23H33NO4 and a molecular weight of 387.52 g/mol. Its IUPAC name is decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate.

Molecular Properties

Compound Namedecyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
PubChem CID91719524
Molecular FormulaC23H33NO4
Molecular Weight387.52 g/mol
Exact Mass387.24
IUPAC Namedecyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
SMILESC#CCOC(=O)NC(Cc1ccccc1)C(=O)OCCCCCCCCCC
InChIInChI=1S/C23H33NO4/c1-3-5-6-7-8-9-10-14-18-27-22(25)21(24-23(26)28-17-4-2)19-20-15-12-11-13-16-20/h2,11-13,15-16,21H,3,5-10,14,17-19H2,1H3,(H,24,26)
InChIKeyNJCKLSUMZNFBQY-UHFFFAOYSA-N
XLogP4.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.64
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

nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
prop-2-ynyl (2S)-3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 42637951
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420858
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
octyl 2-[[3-[(1-octoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]-5-[[(2S)-1-octoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 59129614
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 decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The IUPAC name of decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate (CID 91719524) is decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate.
What is the SMILES notation for decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The canonical SMILES for decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate is C#CCOC(=O)NC(Cc1ccccc1)C(=O)OCCCCCCCCCC.
What is the InChIKey of decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
The InChIKey is NJCKLSUMZNFBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO4/c1-3-5-6-7-8-9-10-14-18-27-22(25)21(24-23(26)28-17-4-2)19-20-15-12-11-13-16-20/h2,11-13,15-16,21H,3,5-10,14,17-19H2,1H3,(H,24,26).
What are the key properties of decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate?
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate has a molecular weight of 387.52 g/mol, XLogP of 4.64, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate is sourced from PubChem (CID 91719524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).