bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate

C43H83NO5 — CID 141442579

IUPACbis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C43H83NO5/c1-6-7-8-9-10-11-12-13-18-23-28-33-41(45)44-40(43(47)49-37-30-25-20-15-17-22-27-32-39(4)5)34-35-42(46)48-36-29-24-19-14-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3,(H,44,45)/t40-/m0/s1
InChIKeyICBRIRWKHZROGA-FAIXQHPJSA-N
MW694.14 g/mol
LogP12.59
Rot. Bonds37

About bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate

bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate (PubChem CID 141442579) has the molecular formula C43H83NO5 and a molecular weight of 694.14 g/mol. Its IUPAC name is bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate.

Molecular Properties

Compound Namebis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
PubChem CID141442579
Molecular FormulaC43H83NO5
Molecular Weight694.14 g/mol
Exact Mass693.63
IUPAC Namebis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate
SMILESCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C
InChIInChI=1S/C43H83NO5/c1-6-7-8-9-10-11-12-13-18-23-28-33-41(45)44-40(43(47)49-37-30-25-20-15-17-22-27-32-39(4)5)34-35-42(46)48-36-29-24-19-14-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3,(H,44,45)/t40-/m0/s1
InChIKeyICBRIRWKHZROGA-FAIXQHPJSA-N
XLogP12.59
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.14
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
(4S)-4-(hexadecanoylamino)-5-(18-methylnonadecoxy)-5-oxopentanoic acid
CID 141331850
5-O-dodecyl 1-O-ethyl (2S)-2-(dodecanoylamino)pentanedioate
CID 155235101
ditetradecyl (2S)-2-(11-hydroxyundecanoylamino)pentanedioate
CID 87843170
(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
CID 141331793
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869
[6-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]-6-oxohexyl]-trimethylazanium
CID 10794609
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519

Frequently Asked Questions

What is the IUPAC name of bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate?
The IUPAC name of bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate (CID 141442579) is bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate.
What is the SMILES notation for bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate?
The canonical SMILES for bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate is CCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)OCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCC(C)C.
What is the InChIKey of bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate?
The InChIKey is ICBRIRWKHZROGA-FAIXQHPJSA-N. The full InChI is InChI=1S/C43H83NO5/c1-6-7-8-9-10-11-12-13-18-23-28-33-41(45)44-40(43(47)49-37-30-25-20-15-17-22-27-32-39(4)5)34-35-42(46)48-36-29-24-19-14-16-21-26-31-38(2)3/h38-40H,6-37H2,1-5H3,(H,44,45)/t40-/m0/s1.
What are the key properties of bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate?
bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate has a molecular weight of 694.14 g/mol, XLogP of 12.59, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(10-methylundecyl) (2S)-2-(tetradecanoylamino)pentanedioate is sourced from PubChem (CID 141442579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).