methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate

C18H31NO7 — CID 100924409

IUPACmethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate
SMILESCOC(=O)[C@H](CCCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-17(2,3)25-15(22)19(16(23)26-18(4,5)6)13(14(21)24-7)11-9-8-10-12-20/h12-13H,8-11H2,1-7H3/t13-/m0/s1
InChIKeyPLECYFBVXSAOAA-ZDUSSCGKSA-N
MW373.45 g/mol
LogP3.46
Rot. Bonds7

About methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate

methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate (PubChem CID 100924409) has the molecular formula C18H31NO7 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate
PubChem CID100924409
Molecular FormulaC18H31NO7
Molecular Weight373.45 g/mol
Exact Mass373.21
IUPAC Namemethyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate
SMILESCOC(=O)[C@H](CCCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H31NO7/c1-17(2,3)25-15(22)19(16(23)26-18(4,5)6)13(14(21)24-7)11-9-8-10-12-20/h12-13H,8-11H2,1-7H3/t13-/m0/s1
InChIKeyPLECYFBVXSAOAA-ZDUSSCGKSA-N
XLogP3.46
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate?
The IUPAC name of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate (CID 100924409) is methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate.
What is the SMILES notation for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate?
The canonical SMILES for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate is COC(=O)[C@H](CCCCC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate?
The InChIKey is PLECYFBVXSAOAA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H31NO7/c1-17(2,3)25-15(22)19(16(23)26-18(4,5)6)13(14(21)24-7)11-9-8-10-12-20/h12-13H,8-11H2,1-7H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate?
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate has a molecular weight of 373.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-oxoheptanoate is sourced from PubChem (CID 100924409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).