dimethyl (2S)-2-(tridecanoylamino)butanedioate

C19H35NO5 — CID 54435456

IUPACdimethyl (2S)-2-(tridecanoylamino)butanedioate
SMILESCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C19H35NO5/c1-4-5-6-7-8-9-10-11-12-13-14-17(21)20-16(19(23)25-3)15-18(22)24-2/h16H,4-15H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyWKKFDTDKWNVVPU-INIZCTEOSA-N
MW357.49 g/mol
LogP3.52
Rot. Bonds15

About dimethyl (2S)-2-(tridecanoylamino)butanedioate

dimethyl (2S)-2-(tridecanoylamino)butanedioate (PubChem CID 54435456) has the molecular formula C19H35NO5 and a molecular weight of 357.49 g/mol. Its IUPAC name is dimethyl (2S)-2-(tridecanoylamino)butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-(tridecanoylamino)butanedioate
PubChem CID54435456
Molecular FormulaC19H35NO5
Molecular Weight357.49 g/mol
Exact Mass357.25
IUPAC Namedimethyl (2S)-2-(tridecanoylamino)butanedioate
SMILESCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)OC
InChIInChI=1S/C19H35NO5/c1-4-5-6-7-8-9-10-11-12-13-14-17(21)20-16(19(23)25-3)15-18(22)24-2/h16H,4-15H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyWKKFDTDKWNVVPU-INIZCTEOSA-N
XLogP3.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.52
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

dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
diethyl 2-(hexadecanoylamino)butanedioate
CID 22610319
dimethyl 2-[[(Z)-13-(pentylcarbamoylamino)tridec-8-enoyl]amino]butanedioate
CID 90132286
didocosyl (2S)-2-(tetradecanoylamino)butanedioate
CID 141249623
4-O-dodecyl 1-O-octyl (2S)-2-(dodecanoylamino)butanedioate
CID 141442564
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
(2S)-4-icosoxy-4-oxo-2-(tridecanoylamino)butanoic acid
CID 174688618
(2S)-2-(octadecanoylamino)-4-oxo-4-tetradecoxybutanoic acid
CID 174688612
(2S)-4-icosoxy-2-(octadecanoylamino)-4-oxobutanoic acid
CID 174701535
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-(tridecanoylamino)butanedioate?
The IUPAC name of dimethyl (2S)-2-(tridecanoylamino)butanedioate (CID 54435456) is dimethyl (2S)-2-(tridecanoylamino)butanedioate.
What is the SMILES notation for dimethyl (2S)-2-(tridecanoylamino)butanedioate?
The canonical SMILES for dimethyl (2S)-2-(tridecanoylamino)butanedioate is CCCCCCCCCCCCC(=O)N[C@@H](CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-(tridecanoylamino)butanedioate?
The InChIKey is WKKFDTDKWNVVPU-INIZCTEOSA-N. The full InChI is InChI=1S/C19H35NO5/c1-4-5-6-7-8-9-10-11-12-13-14-17(21)20-16(19(23)25-3)15-18(22)24-2/h16H,4-15H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of dimethyl (2S)-2-(tridecanoylamino)butanedioate?
dimethyl (2S)-2-(tridecanoylamino)butanedioate has a molecular weight of 357.49 g/mol, XLogP of 3.52, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-(tridecanoylamino)butanedioate is sourced from PubChem (CID 54435456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).