8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid

C17H29NO6 — CID 75305243

IUPAC8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid
SMILESC=CCN(C(=O)OC(C)(C)C)C(CCCCCC(=O)OC)C(=O)O
InChIInChI=1S/C17H29NO6/c1-6-12-18(16(22)24-17(2,3)4)13(15(20)21)10-8-7-9-11-14(19)23-5/h6,13H,1,7-12H2,2-5H3,(H,20,21)
InChIKeyMEMQVNLBTBMHPY-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.99
Rot. Bonds10

About 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid

8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid (PubChem CID 75305243) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid
PubChem CID75305243
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid
SMILESC=CCN(C(=O)OC(C)(C)C)C(CCCCCC(=O)OC)C(=O)O
InChIInChI=1S/C17H29NO6/c1-6-12-18(16(22)24-17(2,3)4)13(15(20)21)10-8-7-9-11-14(19)23-5/h6,13H,1,7-12H2,2-5H3,(H,20,21)
InChIKeyMEMQVNLBTBMHPY-UHFFFAOYSA-N
XLogP2.99
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
CID 10936520
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-oxoheptanoate
CID 87471363
tert-butyl N-(1-chlorobut-3-enyl)-N-prop-2-enylcarbamate
CID 156518979
tert-butyl N-butan-2-yl-N-prop-2-enylcarbamate
CID 10375927
5-O-methyl 1-O-prop-2-enyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanedioate
CID 89422559
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
(2R)-2-hydroxy-9-methoxy-9-oxononanoic acid
CID 129391242
2-[methoxycarbonyl(pentyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174686960
(2S)-7-[(2-methylpropan-2-yl)oxy]-7-oxo-2-(prop-2-enoxycarbonylamino)heptanoic acid
CID 160810930
methyl (4S)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxohexanoate
CID 89252722
2,5-bis[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]pentanoic acid
CID 4712515

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid?
The IUPAC name of 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid (CID 75305243) is 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid.
What is the SMILES notation for 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid?
The canonical SMILES for 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid is C=CCN(C(=O)OC(C)(C)C)C(CCCCCC(=O)OC)C(=O)O.
What is the InChIKey of 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid?
The InChIKey is MEMQVNLBTBMHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-6-12-18(16(22)24-17(2,3)4)13(15(20)21)10-8-7-9-11-14(19)23-5/h6,13H,1,7-12H2,2-5H3,(H,20,21).
What are the key properties of 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid?
8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid has a molecular weight of 343.42 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-8-oxooctanoic acid is sourced from PubChem (CID 75305243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).