ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C15H29N3O4 — CID 142266179

IUPACethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)N/C=N/C.CC
InChIInChI=1S/C13H23N3O4.C2H6/c1-9(15-8-14-5)7-10(11(17)19-6)16-12(18)20-13(2,3)4;1-2/h8,10H,1,7H2,2-6H3,(H,14,15)(H,16,18);1-2H3/t10-;/m0./s1
InChIKeyJWRMCMZQQHVLRH-PPHPATTJSA-N
MW315.41 g/mol
LogP2.23
Rot. Bonds6

About ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 142266179) has the molecular formula C15H29N3O4 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Nameethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID142266179
Molecular FormulaC15H29N3O4
Molecular Weight315.41 g/mol
Exact Mass315.22
IUPAC Nameethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)N/C=N/C.CC
InChIInChI=1S/C13H23N3O4.C2H6/c1-9(15-8-14-5)7-10(11(17)19-6)16-12(18)20-13(2,3)4;1-2/h8,10H,1,7H2,2-6H3,(H,14,15)(H,16,18);1-2H3/t10-;/m0./s1
InChIKeyJWRMCMZQQHVLRH-PPHPATTJSA-N
XLogP2.23
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 102364783
ethyl (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 140795894
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (Z)-5-amino-4-(methyliminomethyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]pent-4-enoate
CID 178058553
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 142266179) is ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OC)N/C=N/C.CC.
What is the InChIKey of ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is JWRMCMZQQHVLRH-PPHPATTJSA-N. The full InChI is InChI=1S/C13H23N3O4.C2H6/c1-9(15-8-14-5)7-10(11(17)19-6)16-12(18)20-13(2,3)4;1-2/h8,10H,1,7H2,2-6H3,(H,14,15)(H,16,18);1-2H3/t10-;/m0./s1.
What are the key properties of ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 315.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-4-(methyliminomethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 142266179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).