methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate

C19H38N2O3S — CID 123416105

IUPACmethyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCNC(=O)C(N)CCS
InChIInChI=1S/C19H38N2O3S/c1-24-18(22)13-11-9-7-5-3-2-4-6-8-10-12-15-21-19(23)17(20)14-16-25/h17,25H,2-16,20H2,1H3,(H,21,23)
InChIKeyCGKUHVFEFYYAHB-UHFFFAOYSA-N
MW374.59 g/mol
LogP3.60
Rot. Bonds17

About methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate

methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate (PubChem CID 123416105) has the molecular formula C19H38N2O3S and a molecular weight of 374.59 g/mol. Its IUPAC name is methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate.

Molecular Properties

Compound Namemethyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
PubChem CID123416105
Molecular FormulaC19H38N2O3S
Molecular Weight374.59 g/mol
Exact Mass374.26
IUPAC Namemethyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
SMILESCOC(=O)CCCCCCCCCCCCCNC(=O)C(N)CCS
InChIInChI=1S/C19H38N2O3S/c1-24-18(22)13-11-9-7-5-3-2-4-6-8-10-12-15-21-19(23)17(20)14-16-25/h17,25H,2-16,20H2,1H3,(H,21,23)
InChIKeyCGKUHVFEFYYAHB-UHFFFAOYSA-N
XLogP3.60
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
CID 123593299
18-[(2-amino-4-sulfanylbutanoyl)amino]octadecanoic acid
CID 89495873
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
CID 81089164
2-amino-N-octadecyl-5-oxotetracosanamide
CID 161320557
16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
methyl 6-[[2-methyl-3-(methylamino)propanoyl]amino]hexanoate
CID 119686226
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350
6-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103868717
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate?
The IUPAC name of methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate (CID 123416105) is methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate.
What is the SMILES notation for methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate?
The canonical SMILES for methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate is COC(=O)CCCCCCCCCCCCCNC(=O)C(N)CCS.
What is the InChIKey of methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate?
The InChIKey is CGKUHVFEFYYAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O3S/c1-24-18(22)13-11-9-7-5-3-2-4-6-8-10-12-15-21-19(23)17(20)14-16-25/h17,25H,2-16,20H2,1H3,(H,21,23).
What are the key properties of methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate?
methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate has a molecular weight of 374.59 g/mol, XLogP of 3.60, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate is sourced from PubChem (CID 123416105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).