dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate

C15H27NO7 — CID 58331111

IUPACdimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate
SMILESCCCO[C@@H](CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C15H27NO7/c1-7-8-22-11(13(18)21-6)9-10(12(17)20-5)16-14(19)23-15(2,3)4/h10-11H,7-9H2,1-6H3,(H,16,19)/t10?,11-/m0/s1
InChIKeyNEMBMURCJLRMTH-DTIOYNMSSA-N
MW333.38 g/mol
LogP1.41
Rot. Bonds8

About dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate

dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate (PubChem CID 58331111) has the molecular formula C15H27NO7 and a molecular weight of 333.38 g/mol. Its IUPAC name is dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate.

Molecular Properties

Compound Namedimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate
PubChem CID58331111
Molecular FormulaC15H27NO7
Molecular Weight333.38 g/mol
Exact Mass333.18
IUPAC Namedimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate
SMILESCCCO[C@@H](CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC
InChIInChI=1S/C15H27NO7/c1-7-8-22-11(13(18)21-6)9-10(12(17)20-5)16-14(19)23-15(2,3)4/h10-11H,7-9H2,1-6H3,(H,16,19)/t10?,11-/m0/s1
InChIKeyNEMBMURCJLRMTH-DTIOYNMSSA-N
XLogP1.41
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
1-O-tert-butyl 1-O,3-O-dimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 11440260
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
methyl 3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 134525885
4-O-butyl 1-O-methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 118190807
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl 4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 88936057
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511

Frequently Asked Questions

What is the IUPAC name of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate?
The IUPAC name of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate (CID 58331111) is dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate.
What is the SMILES notation for dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate?
The canonical SMILES for dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate is CCCO[C@@H](CC(NC(=O)OC(C)(C)C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate?
The InChIKey is NEMBMURCJLRMTH-DTIOYNMSSA-N. The full InChI is InChI=1S/C15H27NO7/c1-7-8-22-11(13(18)21-6)9-10(12(17)20-5)16-14(19)23-15(2,3)4/h10-11H,7-9H2,1-6H3,(H,16,19)/t10?,11-/m0/s1.
What are the key properties of dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate?
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate has a molecular weight of 333.38 g/mol, XLogP of 1.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-propoxypentanedioate is sourced from PubChem (CID 58331111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).