ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate

C22H33NO5 — CID 102081203

IUPACethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
SMILESCCCCCCC[C@H](CC(=O)CC(=O)OCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5/c1-3-5-6-7-11-14-19(15-20(24)16-21(25)27-4-2)23-22(26)28-17-18-12-9-8-10-13-18/h8-10,12-13,19H,3-7,11,14-17H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeySTKTUVLFYHXTAR-LJQANCHMSA-N
MW391.51 g/mol
LogP4.55
Rot. Bonds14

About ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate

ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate (PubChem CID 102081203) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate.

Molecular Properties

Compound Nameethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
PubChem CID102081203
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Nameethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
SMILESCCCCCCC[C@H](CC(=O)CC(=O)OCC)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO5/c1-3-5-6-7-11-14-19(15-20(24)16-21(25)27-4-2)23-22(26)28-17-18-12-9-8-10-13-18/h8-10,12-13,19H,3-7,11,14-17H2,1-2H3,(H,23,26)/t19-/m1/s1
InChIKeySTKTUVLFYHXTAR-LJQANCHMSA-N
XLogP4.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
benzyl N-[(3R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 91609031
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
benzyl N-[(2S,3R)-2-methyl-1-oxodecan-3-yl]carbamate
CID 10757993
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
(3S)-3,7-bis(phenylmethoxycarbonylamino)heptanoic acid
CID 11418942
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate?
The IUPAC name of ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate (CID 102081203) is ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate.
What is the SMILES notation for ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate?
The canonical SMILES for ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate is CCCCCCC[C@H](CC(=O)CC(=O)OCC)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate?
The InChIKey is STKTUVLFYHXTAR-LJQANCHMSA-N. The full InChI is InChI=1S/C22H33NO5/c1-3-5-6-7-11-14-19(15-20(24)16-21(25)27-4-2)23-22(26)28-17-18-12-9-8-10-13-18/h8-10,12-13,19H,3-7,11,14-17H2,1-2H3,(H,23,26)/t19-/m1/s1.
What are the key properties of ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate?
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate has a molecular weight of 391.51 g/mol, XLogP of 4.55, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate is sourced from PubChem (CID 102081203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).