methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C17H30N4O6 — CID 130197663

IUPACmethyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OC)N1)C(C)C
InChIInChI=1S/C17H30N4O6/c1-6-27-17(25)19-13(10(2)3)14(22)18-11(4)15(23)21-9-7-8-12(20-21)16(24)26-5/h10-13,20H,6-9H2,1-5H3,(H,18,22)(H,19,25)/t11-,12-,13-/m0/s1
InChIKeyNWZKVCNEBFYBCF-AVGNSLFASA-N
MW386.45 g/mol
LogP-0.07
Rot. Bonds7

About methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 130197663) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID130197663
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Namemethyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OC)N1)C(C)C
InChIInChI=1S/C17H30N4O6/c1-6-27-17(25)19-13(10(2)3)14(22)18-11(4)15(23)21-9-7-8-12(20-21)16(24)26-5/h10-13,20H,6-9H2,1-5H3,(H,18,22)(H,19,25)/t11-,12-,13-/m0/s1
InChIKeyNWZKVCNEBFYBCF-AVGNSLFASA-N
XLogP-0.07
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

ethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 134185293
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599
2,2,2-trichloroethyl 1-[2-(2-propan-2-ylpentanoylamino)propanoyl]diazinane-3-carboxylate
CID 123712065
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-[[4-methoxy-2-methyl-5-(oxolan-2-yl)pentan-2-yl]oxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 129106952
2,2,2-trichloroethyl 1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 122448940
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
1-[2-[[2-[[(E)-2-ethylpent-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 163557595

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 130197663) is methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OC)N1)C(C)C.
What is the InChIKey of methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is NWZKVCNEBFYBCF-AVGNSLFASA-N. The full InChI is InChI=1S/C17H30N4O6/c1-6-27-17(25)19-13(10(2)3)14(22)18-11(4)15(23)21-9-7-8-12(20-21)16(24)26-5/h10-13,20H,6-9H2,1-5H3,(H,18,22)(H,19,25)/t11-,12-,13-/m0/s1.
What are the key properties of methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 386.45 g/mol, XLogP of -0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[(2S)-2-[[(2S)-2-(ethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130197663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).