bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate

C54H92N4O22 — CID 160842386

IUPACbis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(OCC)OCC.C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(OCC)OCC.C=CCOC(=O)N[C@H](C=O)CC(=O)OC(C)(C)C.C=CCOC(=O)N[C@H]1CC(=O)OC1OCC
InChIInChI=1S/2C16H29NO6.C12H19NO5.C10H15NO5/c2*1-7-10-22-15(19)17-12(14(20-8-2)21-9-3)11-13(18)23-16(4,5)6;1-5-6-17-11(16)13-9(8-14)7-10(15)18-12(2,3)4;1-3-5-15-10(13)11-7-6-8(12)16-9(7)14-4-2/h2*7,12,14H,1,8-11H2,2-6H3,(H,17,19);5,8-9H,1,6-7H2,2-4H3,(H,13,16);3,7,9H,1,4-6H2,2H3,(H,11,13)/t2*12-;9-;7-,9?/m0000/s1
InChIKeySIEUKRGKXYAACD-TXIGRNASSA-N
MW1149.34 g/mol
LogP6.57
Rot. Bonds31

About bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate

bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate (PubChem CID 160842386) has the molecular formula C54H92N4O22 and a molecular weight of 1149.34 g/mol. Its IUPAC name is bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate.

Molecular Properties

Compound Namebis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate
PubChem CID160842386
Molecular FormulaC54H92N4O22
Molecular Weight1149.34 g/mol
Exact Mass1148.62
IUPAC Namebis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(OCC)OCC.C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(OCC)OCC.C=CCOC(=O)N[C@H](C=O)CC(=O)OC(C)(C)C.C=CCOC(=O)N[C@H]1CC(=O)OC1OCC
InChIInChI=1S/2C16H29NO6.C12H19NO5.C10H15NO5/c2*1-7-10-22-15(19)17-12(14(20-8-2)21-9-3)11-13(18)23-16(4,5)6;1-5-6-17-11(16)13-9(8-14)7-10(15)18-12(2,3)4;1-3-5-15-10(13)11-7-6-8(12)16-9(7)14-4-2/h2*7,12,14H,1,8-11H2,2-6H3,(H,17,19);5,8-9H,1,6-7H2,2-4H3,(H,13,16);3,7,9H,1,4-6H2,2H3,(H,11,13)/t2*12-;9-;7-,9?/m0000/s1
InChIKeySIEUKRGKXYAACD-TXIGRNASSA-N
XLogP6.57
TPSA321.74 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001149.34
LogP ≤ 56.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate?
The IUPAC name of bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate (CID 160842386) is bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate.
What is the SMILES notation for bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate?
The canonical SMILES for bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate is C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(OCC)OCC.C=CCOC(=O)N[C@@H](CC(=O)OC(C)(C)C)C(OCC)OCC.C=CCOC(=O)N[C@H](C=O)CC(=O)OC(C)(C)C.C=CCOC(=O)N[C@H]1CC(=O)OC1OCC.
What is the InChIKey of bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate?
The InChIKey is SIEUKRGKXYAACD-TXIGRNASSA-N. The full InChI is InChI=1S/2C16H29NO6.C12H19NO5.C10H15NO5/c2*1-7-10-22-15(19)17-12(14(20-8-2)21-9-3)11-13(18)23-16(4,5)6;1-5-6-17-11(16)13-9(8-14)7-10(15)18-12(2,3)4;1-3-5-15-10(13)11-7-6-8(12)16-9(7)14-4-2/h2*7,12,14H,1,8-11H2,2-6H3,(H,17,19);5,8-9H,1,6-7H2,2-4H3,(H,13,16);3,7,9H,1,4-6H2,2H3,(H,11,13)/t2*12-;9-;7-,9?/m0000/s1.
What are the key properties of bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate?
bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate has a molecular weight of 1149.34 g/mol, XLogP of 6.57, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl (3S)-4,4-diethoxy-3-(prop-2-enoxycarbonylamino)butanoate);tert-butyl (3S)-4-oxo-3-(prop-2-enoxycarbonylamino)butanoate;prop-2-enyl N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]carbamate is sourced from PubChem (CID 160842386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).