acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol

C25H50N2O7 — CID 145045781

IUPACacetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol
SMILESC#C.CC.CC.CNC(=O)/C=C\N(C=O)[C@@H](C)C[C@H](OC)C(=O)OC(C)(C)C.COC(C)(C)O
InChIInChI=1S/C15H26N2O5.C4H10O2.2C2H6.C2H2/c1-11(17(10-18)8-7-13(19)16-5)9-12(21-6)14(20)22-15(2,3)4;1-4(2,5)6-3;3*1-2/h7-8,10-12H,9H2,1-6H3,(H,16,19);5H,1-3H3;2*1-2H3;1-2H/b8-7-;;;;/t11-,12-;;;;/m0..../s1
InChIKeyJRPMVUNDMCZKIS-YVSXEXKJSA-N
MW490.68 g/mol
LogP3.50
Rot. Bonds9

About acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol

acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol (PubChem CID 145045781) has the molecular formula C25H50N2O7 and a molecular weight of 490.68 g/mol. Its IUPAC name is acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol.

Molecular Properties

Compound Nameacetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol
PubChem CID145045781
Molecular FormulaC25H50N2O7
Molecular Weight490.68 g/mol
Exact Mass490.36
IUPAC Nameacetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol
SMILESC#C.CC.CC.CNC(=O)/C=C\N(C=O)[C@@H](C)C[C@H](OC)C(=O)OC(C)(C)C.COC(C)(C)O
InChIInChI=1S/C15H26N2O5.C4H10O2.2C2H6.C2H2/c1-11(17(10-18)8-7-13(19)16-5)9-12(21-6)14(20)22-15(2,3)4;1-4(2,5)6-3;3*1-2/h7-8,10-12H,9H2,1-6H3,(H,16,19);5H,1-3H3;2*1-2H3;1-2H/b8-7-;;;;/t11-,12-;;;;/m0..../s1
InChIKeyJRPMVUNDMCZKIS-YVSXEXKJSA-N
XLogP3.50
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-[formyl(hydroxy)amino]propanoate
CID 88706871
acetylene;tert-butyl 2-(methylamino)-4-oxopentanoate;ethane
CID 142026196
(Z)-3-[formyl-[4-hydroxy-3-(hydroxymethyl)butyl]amino]-N-methylprop-2-enamide
CID 142186690
tert-butyl 2-[(1-ethylcyclopropyl)methylamino]propanoate
CID 103734836
tert-butyl 2,4-diaminopentanoate;hydrochloride
CID 73010870
tert-butyl (2R)-2-formyloxypentanoate
CID 91501739
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
tert-butyl 2-methoxy-4-oxopentanoate;2-methoxy-4-oxopentanoic acid
CID 157094558
methyl 2-[[(2S)-2-amino-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 175356927
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol?
The IUPAC name of acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol (CID 145045781) is acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol.
What is the SMILES notation for acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol?
The canonical SMILES for acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol is C#C.CC.CC.CNC(=O)/C=C\N(C=O)[C@@H](C)C[C@H](OC)C(=O)OC(C)(C)C.COC(C)(C)O.
What is the InChIKey of acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol?
The InChIKey is JRPMVUNDMCZKIS-YVSXEXKJSA-N. The full InChI is InChI=1S/C15H26N2O5.C4H10O2.2C2H6.C2H2/c1-11(17(10-18)8-7-13(19)16-5)9-12(21-6)14(20)22-15(2,3)4;1-4(2,5)6-3;3*1-2/h7-8,10-12H,9H2,1-6H3,(H,16,19);5H,1-3H3;2*1-2H3;1-2H/b8-7-;;;;/t11-,12-;;;;/m0..../s1.
What are the key properties of acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol?
acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol has a molecular weight of 490.68 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl (2S,4S)-4-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]-2-methoxypentanoate;ethane;2-methoxypropan-2-ol is sourced from PubChem (CID 145045781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).