tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C20H34N2O7 — CID 22852533

IUPACtert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCN(CC(=O)OCC)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O7/c1-9-11-22(13-16(24)27-10-2)17(25)14(12-15(23)28-19(3,4)5)21-18(26)29-20(6,7)8/h9,14H,1,10-13H2,2-8H3,(H,21,26)/t14-/m0/s1
InChIKeyKLGOGKAFOPBIAR-AWEZNQCLSA-N
MW414.50 g/mol
LogP2.19
Rot. Bonds9

About tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 22852533) has the molecular formula C20H34N2O7 and a molecular weight of 414.50 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID22852533
Molecular FormulaC20H34N2O7
Molecular Weight414.50 g/mol
Exact Mass414.24
IUPAC Nametert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESC=CCN(CC(=O)OCC)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N2O7/c1-9-11-22(13-16(24)27-10-2)17(25)14(12-15(23)28-19(3,4)5)21-18(26)29-20(6,7)8/h9,14H,1,10-13H2,2-8H3,(H,21,26)/t14-/m0/s1
InChIKeyKLGOGKAFOPBIAR-AWEZNQCLSA-N
XLogP2.19
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Boc-Asp(OtBu)-Ala-OtBu
CID 164675733
Methyl 2-((4-tert-butoxy-2-((tert-butoxycarbonyl)amino)-4-oxobutanoyl)amino)-4-pentenoate
CID 382221
Tert-butyl 3-(tert-butoxycarbonylamino)-4-[[2-[(2-methoxy-1,1-dimethyl-2-oxo-ethyl)amino]-1,1-dimethyl-2-oxo-ethyl]amino]-4-oxo-butanoate
CID 382288
Alloc-Val-Asn-Val-OtBu
CID 135071534
Alloc-Val-Asn(Me)-Val-OtBu
CID 154719844
Boc-Hse(Bu)-Ala-OtBu
CID 154721797
Methyl-n2-(t-butoxycarbonyl)-n4-((s)-2-((t-butoxycarbonyl)amino)-3-methoxy-3-oxo-propyl)-l-asparaginate
CID 171378174
Boc-Asp(OtBu)-N(cPr)Gly-OEt
CID 9979177
Boc-Asp(OtBu)-N(Bu)Gly-OEt
CID 9980129
Boc-Asp(OtBu)-Sar-OEt
CID 10385610
Boc-Asp(OtBu)-N(cHex)Gly-OEt
CID 10389353
4-[(2-Ethoxy-2-oxoethyl)-methylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 19082792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 22852533) is tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is C=CCN(CC(=O)OCC)C(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is KLGOGKAFOPBIAR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H34N2O7/c1-9-11-22(13-16(24)27-10-2)17(25)14(12-15(23)28-19(3,4)5)21-18(26)29-20(6,7)8/h9,14H,1,10-13H2,2-8H3,(H,21,26)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 414.50 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 22852533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).