1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C14H25NO6 — CID 122217658

IUPAC1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC(=O)OC
InChIInChI=1S/C14H25NO6/c1-7-20-12(17)11(9(2)8-10(16)19-6)15-13(18)21-14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,18)/t9-,11+/m1/s1
InChIKeyPBPXPNKDNVAMHM-KOLCDFICSA-N
MW303.36 g/mol
LogP1.64
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 122217658) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID122217658
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Name1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC(=O)OC
InChIInChI=1S/C14H25NO6/c1-7-20-12(17)11(9(2)8-10(16)19-6)15-13(18)21-14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,18)/t9-,11+/m1/s1
InChIKeyPBPXPNKDNVAMHM-KOLCDFICSA-N
XLogP1.64
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate with MolForge

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Related Compounds

1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
iodomethyl (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 23387582
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
methyl (3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18607834
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 174136590
methyl 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 72761181
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 122217658) is 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](C)CC(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is PBPXPNKDNVAMHM-KOLCDFICSA-N. The full InChI is InChI=1S/C14H25NO6/c1-7-20-12(17)11(9(2)8-10(16)19-6)15-13(18)21-14(3,4)5/h9,11H,7-8H2,1-6H3,(H,15,18)/t9-,11+/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 303.36 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 122217658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).