5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

C19H31NO8 — CID 89422559

IUPAC5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESC=CCOC(=O)[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO8/c1-9-12-26-15(22)13(10-11-14(21)25-8)20(16(23)27-18(2,3)4)17(24)28-19(5,6)7/h9,13H,1,10-12H2,2-8H3/t13-/m0/s1
InChIKeyRTLPLHWRCKMYSO-ZDUSSCGKSA-N
MW401.46 g/mol
LogP3.21
Rot. Bonds7

About 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate

5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (PubChem CID 89422559) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
PubChem CID89422559
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
SMILESC=CCOC(=O)[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO8/c1-9-12-26-15(22)13(10-11-14(21)25-8)20(16(23)27-18(2,3)4)17(24)28-19(5,6)7/h9,13H,1,10-12H2,2-8H3/t13-/m0/s1
InChIKeyRTLPLHWRCKMYSO-ZDUSSCGKSA-N
XLogP3.21
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
CID 89252722
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471363
[(2S)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-1-prop-2-enoxypentan-2-yl]azanium
CID 7015064
5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-prop-2-enoxycarbonylpentanoic acid
CID 154734289
4-O-tert-butyl 1-O-methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]butanedioate
CID 11761243
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylsulfanylbutanoate
CID 101154682
tert-butyl (4S)-4-methyl-5-[[(2S)-3-methyl-1-oxo-1-prop-2-enoxybutan-2-yl]amino]-5-oxopentanoate
CID 143896016
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid
CID 75305243
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-bromobutanoate
CID 151197114
tert-butyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-iodopentanoate
CID 134884144
prop-2-enyl (2S)-3-(3-methoxy-3-oxopropyl)sulfanyl-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 57108990

Frequently Asked Questions

What is the IUPAC name of 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The IUPAC name of 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate (CID 89422559) is 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate.
What is the SMILES notation for 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The canonical SMILES for 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is C=CCOC(=O)[C@H](CCC(=O)OC)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
The InChIKey is RTLPLHWRCKMYSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H31NO8/c1-9-12-26-15(22)13(10-11-14(21)25-8)20(16(23)27-18(2,3)4)17(24)28-19(5,6)7/h9,13H,1,10-12H2,2-8H3/t13-/m0/s1.
What are the key properties of 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate?
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate has a molecular weight of 401.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate is sourced from PubChem (CID 89422559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).