methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate

C18H32N2O6 — CID 177496792

IUPACmethyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C18H32N2O6/c1-11(2)15(17(23)25-5)19-13(21)9-7-8-10-14(22)20-16(12(3)4)18(24)26-6/h11-12,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
InChIKeyKCHJRHKDTZHLTM-HOTGVXAUSA-N
MW372.46 g/mol
LogP1.17
Rot. Bonds11

About methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate (PubChem CID 177496792) has the molecular formula C18H32N2O6 and a molecular weight of 372.46 g/mol. Its IUPAC name is methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
PubChem CID177496792
Molecular FormulaC18H32N2O6
Molecular Weight372.46 g/mol
Exact Mass372.23
IUPAC Namemethyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)OC)C(C)C)C(C)C
InChIInChI=1S/C18H32N2O6/c1-11(2)15(17(23)25-5)19-13(21)9-7-8-10-14(22)20-16(12(3)4)18(24)26-6/h11-12,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1
InChIKeyKCHJRHKDTZHLTM-HOTGVXAUSA-N
XLogP1.17
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-(6-aminohexanoylamino)-3-methylbutanoate
CID 43707609
methyl 3-methyl-2-[4-(methylamino)butanoylamino]butanoate
CID 60841891
methyl (2S)-3-methyl-2-[4-(propan-2-ylamino)butanoylamino]butanoate
CID 54904401
methyl 2-(4-ethoxybutanoylamino)-3-methylbutanoate
CID 78975295
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl 2-[4-(2,2-dimethylpropanoylamino)butanoylamino]-3-methylbutanoate
CID 43422536
6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-6-oxohexanoic acid
CID 43452308
2-[(2S)-2-(4-aminobutanoylamino)-3-methylbutanoyl]oxyacetic acid
CID 88551584
2-(6-aminohexanoylamino)-3-methylbutanoic acid
CID 61157155
methyl 3-methyl-2-[(4-oxo-4-phenylbutanoyl)amino]butanoate
CID 86978264
butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229
methyl 3-methyl-2-[[3-oxo-3-(propan-2-ylamino)propyl]amino]butanoate
CID 62623948

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate (CID 177496792) is methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)CCCCC(=O)N[C@H](C(=O)OC)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate?
The InChIKey is KCHJRHKDTZHLTM-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H32N2O6/c1-11(2)15(17(23)25-5)19-13(21)9-7-8-10-14(22)20-16(12(3)4)18(24)26-6/h11-12,15-16H,7-10H2,1-6H3,(H,19,21)(H,20,22)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate has a molecular weight of 372.46 g/mol, XLogP of 1.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 177496792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).