[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate

C19H34N2O6 — CID 170188410

IUPAC[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate
SMILESC=C(OCC(C)C)[C@H](CCC(OC(C)=O)C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O6/c1-12(2)11-25-13(3)15(21(8)18(24)27-19(5,6)7)9-10-16(17(20)23)26-14(4)22/h12,15-16H,3,9-11H2,1-2,4-8H3,(H2,20,23)/t15-,16?/m0/s1
InChIKeyGRJLMIWKWMOIKQ-VYRBHSGPSA-N
MW386.49 g/mol
LogP2.61
Rot. Bonds10

About [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate

[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate (PubChem CID 170188410) has the molecular formula C19H34N2O6 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate.

Molecular Properties

Compound Name[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate
PubChem CID170188410
Molecular FormulaC19H34N2O6
Molecular Weight386.49 g/mol
Exact Mass386.24
IUPAC Name[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate
SMILESC=C(OCC(C)C)[C@H](CCC(OC(C)=O)C(N)=O)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H34N2O6/c1-12(2)11-25-13(3)15(21(8)18(24)27-19(5,6)7)9-10-16(17(20)23)26-14(4)22/h12,15-16H,3,9-11H2,1-2,4-8H3,(H2,20,23)/t15-,16?/m0/s1
InChIKeyGRJLMIWKWMOIKQ-VYRBHSGPSA-N
XLogP2.61
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R,4S)-2-acetyloxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 169193825
4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-enoic acid
CID 130630611
tert-butyl N-(1-amino-3-ethylsulfanyl-1-oxopropan-2-yl)-N-methylcarbamate
CID 12854295
2-[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]oxypropanoic acid
CID 85313440
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-4-ynoic acid
CID 147861674
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
3-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 167720958
tert-butyl N-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamate
CID 141416319
tert-butyl N-(1-hydroxy-5-methyl-2-oxohexan-3-yl)-N-methylcarbamate
CID 23567010
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
3-methoxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 85357237
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 7010348

Frequently Asked Questions

What is the IUPAC name of [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate?
The IUPAC name of [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate (CID 170188410) is [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate.
What is the SMILES notation for [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate?
The canonical SMILES for [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate is C=C(OCC(C)C)[C@H](CCC(OC(C)=O)C(N)=O)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate?
The InChIKey is GRJLMIWKWMOIKQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H34N2O6/c1-12(2)11-25-13(3)15(21(8)18(24)27-19(5,6)7)9-10-16(17(20)23)26-14(4)22/h12,15-16H,3,9-11H2,1-2,4-8H3,(H2,20,23)/t15-,16?/m0/s1.
What are the key properties of [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate?
[(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-1-amino-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropoxy)-1-oxohept-6-en-2-yl] acetate is sourced from PubChem (CID 170188410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).