diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate

C21H27NO6 — CID 15063808

IUPACdiethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate
SMILESCC#CCC(NC(=O)OCc1ccccc1)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H27NO6/c1-5-8-14-17(21(4,18(23)26-6-2)19(24)27-7-3)22-20(25)28-15-16-12-10-9-11-13-16/h9-13,17H,6-7,14-15H2,1-4H3,(H,22,25)
InChIKeyABUWOLXBPGVHIU-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.83
Rot. Bonds9

About diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate

diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate (PubChem CID 15063808) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate
PubChem CID15063808
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namediethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate
SMILESCC#CCC(NC(=O)OCc1ccccc1)C(C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H27NO6/c1-5-8-14-17(21(4,18(23)26-6-2)19(24)27-7-3)22-20(25)28-15-16-12-10-9-11-13-16/h9-13,17H,6-7,14-15H2,1-4H3,(H,22,25)
InChIKeyABUWOLXBPGVHIU-UHFFFAOYSA-N
XLogP2.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 3-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 57331908
ethyl 2,2-diethyl-3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 67105255
diethyl 2-[1-(phenylmethoxycarbonylamino)butyl]-2-prop-2-enylpropanedioate
CID 11962064
ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
ethyl 2,2-difluoro-3-hydroxy-5-methyl-4-(phenylmethoxycarbonylamino)hexanoate
CID 14134880
benzyl N-[(2S)-1-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 12968114
2,2-diethoxy-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 118194605
benzyl N-[(2S)-1-oxo-1-(1-phenylethylamino)propan-2-yl]carbamate
CID 18108336
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate (CID 15063808) is diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate is CC#CCC(NC(=O)OCc1ccccc1)C(C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate?
The InChIKey is ABUWOLXBPGVHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-8-14-17(21(4,18(23)26-6-2)19(24)27-7-3)22-20(25)28-15-16-12-10-9-11-13-16/h9-13,17H,6-7,14-15H2,1-4H3,(H,22,25).
What are the key properties of diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate?
diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate has a molecular weight of 389.45 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[1-(phenylmethoxycarbonylamino)pent-3-ynyl]propanedioate is sourced from PubChem (CID 15063808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).