decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

C24H39NO4 — CID 6420858

IUPACdecyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C24H39NO4/c1-4-5-6-7-8-9-10-14-17-28-23(26)22(18-21-15-12-11-13-16-21)25-24(27)29-19-20(2)3/h11-13,15-16,20,22H,4-10,14,17-19H2,1-3H3,(H,25,27)
InChIKeyYPEHDZXCZCMPAF-UHFFFAOYSA-N
MW405.58 g/mol
LogP5.66
Rot. Bonds15

About decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate

decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (PubChem CID 6420858) has the molecular formula C24H39NO4 and a molecular weight of 405.58 g/mol. Its IUPAC name is decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namedecyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
PubChem CID6420858
Molecular FormulaC24H39NO4
Molecular Weight405.58 g/mol
Exact Mass405.29
IUPAC Namedecyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
SMILESCCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)C
InChIInChI=1S/C24H39NO4/c1-4-5-6-7-8-9-10-14-17-28-23(26)22(18-21-15-12-11-13-16-21)25-24(27)29-19-20(2)3/h11-13,15-16,20,22H,4-10,14,17-19H2,1-3H3,(H,25,27)
InChIKeyYPEHDZXCZCMPAF-UHFFFAOYSA-N
XLogP5.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.66
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

octyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836705
hexyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 6420854
butyl (2S)-2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate
CID 20836709
nonyl 3-phenyl-2-(propoxycarbonylamino)propanoate
CID 6423362
octyl 3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 6423297
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450
decyl 3-phenyl-2-(prop-2-ynoxycarbonylamino)propanoate
CID 91719524
hexyl (2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 56845477
hexyl 2-benzamido-3-phenylpropanoate
CID 569464
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
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

Frequently Asked Questions

What is the IUPAC name of decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate (CID 6420858) is decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is CCCCCCCCCCOC(=O)C(Cc1ccccc1)NC(=O)OCC(C)C.
What is the InChIKey of decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is YPEHDZXCZCMPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO4/c1-4-5-6-7-8-9-10-14-17-28-23(26)22(18-21-15-12-11-13-16-21)25-24(27)29-19-20(2)3/h11-13,15-16,20,22H,4-10,14,17-19H2,1-3H3,(H,25,27).
What are the key properties of decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate?
decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 405.58 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-(2-methylpropoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 6420858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).