1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate

C31H57NO7 — CID 169008532

IUPAC1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OCCCC
InChIInChI=1S/C31H57NO7/c1-6-8-24-37-28(34)21-19-17-15-13-11-10-12-14-16-18-20-27(33)32-26(30(36)38-25-9-7-2)22-23-29(35)39-31(3,4)5/h26H,6-25H2,1-5H3,(H,32,33)/t26-/m0/s1
InChIKeyQOMOQKIJJXJJAH-SANMLTNESA-N
MW555.80 g/mol
LogP6.96
Rot. Bonds24

About 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate

1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate (PubChem CID 169008532) has the molecular formula C31H57NO7 and a molecular weight of 555.80 g/mol. Its IUPAC name is 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
PubChem CID169008532
Molecular FormulaC31H57NO7
Molecular Weight555.80 g/mol
Exact Mass555.41
IUPAC Name1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate
SMILESCCCCOC(=O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OCCCC
InChIInChI=1S/C31H57NO7/c1-6-8-24-37-28(34)21-19-17-15-13-11-10-12-14-16-18-20-27(33)32-26(30(36)38-25-9-7-2)22-23-29(35)39-31(3,4)5/h26H,6-25H2,1-5H3,(H,32,33)/t26-/m0/s1
InChIKeyQOMOQKIJJXJJAH-SANMLTNESA-N
XLogP6.96
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.80
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
1-O-tert-butyl 5-O-methyl (2S)-2-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]pentanedioate
CID 168721515
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
CID 141442579
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
diethyl 2-[[10-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-10-oxodecanoyl]amino]pentanedioate
CID 3104562
diethyl (2S)-2-[[9-[[(2R)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-9-oxononanoyl]amino]pentanedioate
CID 92532578

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate?
The IUPAC name of 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate (CID 169008532) is 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate is CCCCOC(=O)CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OCCCC.
What is the InChIKey of 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate?
The InChIKey is QOMOQKIJJXJJAH-SANMLTNESA-N. The full InChI is InChI=1S/C31H57NO7/c1-6-8-24-37-28(34)21-19-17-15-13-11-10-12-14-16-18-20-27(33)32-26(30(36)38-25-9-7-2)22-23-29(35)39-31(3,4)5/h26H,6-25H2,1-5H3,(H,32,33)/t26-/m0/s1.
What are the key properties of 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate?
1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate has a molecular weight of 555.80 g/mol, XLogP of 6.96, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-tert-butyl (2S)-2-[(14-butoxy-14-oxotetradecanoyl)amino]pentanedioate is sourced from PubChem (CID 169008532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).