[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate

C18H30N4O5 — CID 134235219

IUPAC[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
SMILESC=CCC(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NC)N1)C(C)C
InChIInChI=1S/C18H30N4O5/c1-6-8-14(23)27-15(11(2)3)17(25)20-12(4)18(26)22-10-7-9-13(21-22)16(24)19-5/h6,11-13,15,21H,1,7-10H2,2-5H3,(H,19,24)(H,20,25)/t12-,13-,15-/m0/s1
InChIKeyYJSXVPRBSOUTAR-YDHLFZDLSA-N
MW382.46 g/mol
LogP-0.12
Rot. Bonds8

About [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate

[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate (PubChem CID 134235219) has the molecular formula C18H30N4O5 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate.

Molecular Properties

Compound Name[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
PubChem CID134235219
Molecular FormulaC18H30N4O5
Molecular Weight382.46 g/mol
Exact Mass382.22
IUPAC Name[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate
SMILESC=CCC(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NC)N1)C(C)C
InChIInChI=1S/C18H30N4O5/c1-6-8-14(23)27-15(11(2)3)17(25)20-12(4)18(26)22-10-7-9-13(21-22)16(24)19-5/h6,11-13,15,21H,1,7-10H2,2-5H3,(H,19,24)(H,20,25)/t12-,13-,15-/m0/s1
InChIKeyYJSXVPRBSOUTAR-YDHLFZDLSA-N
XLogP-0.12
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2S)-2-[[(2S)-2-cyclopropyl-2-hydroxyacetyl]amino]propanoyl]-N-methyldiazinane-3-carboxamide
CID 146244894
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
hept-6-enoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hept-6-enoyloxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 157133147
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
2,2,2-trichloroethyl 1-[2-[[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]oxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123523611
ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
(3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]-N-[(2R,4Z,6E)-3-iminonona-4,6,8-trien-2-yl]diazinane-3-carboxamide
CID 130196074
[(1R)-1-(3-ethenylisoquinolin-6-yl)ethyl] (3S)-1-[(2S)-2-[(3-methyl-2-pent-4-enoxybutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 146244879
2-methylpropyl 1-[2-[(2-amino-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylate
CID 123165659
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 118175776
1-[2-[(2-ethyl-3-methylbutanoyl)amino]propanoyl]diazinane-3-carboxylic acid
CID 123928346
2,2,2-trichloroethyl 1-[2-[[3-methyl-2-(prop-2-enylsulfonylamino)butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123190537

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate?
The IUPAC name of [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate (CID 134235219) is [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate.
What is the SMILES notation for [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate?
The canonical SMILES for [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate is C=CCC(=O)O[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)NC)N1)C(C)C.
What is the InChIKey of [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate?
The InChIKey is YJSXVPRBSOUTAR-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H30N4O5/c1-6-8-14(23)27-15(11(2)3)17(25)20-12(4)18(26)22-10-7-9-13(21-22)16(24)19-5/h6,11-13,15,21H,1,7-10H2,2-5H3,(H,19,24)(H,20,25)/t12-,13-,15-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate?
[(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate has a molecular weight of 382.46 g/mol, XLogP of -0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-[[(2S)-1-[(3S)-3-(methylcarbamoyl)diazinan-1-yl]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl] but-3-enoate is sourced from PubChem (CID 134235219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).