methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate

C14H28N2O3S — CID 123593299

IUPACmethyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
SMILESCOC(=O)CCCCCCCCCNC(=O)C(N)CS
InChIInChI=1S/C14H28N2O3S/c1-19-13(17)9-7-5-3-2-4-6-8-10-16-14(18)12(15)11-20/h12,20H,2-11,15H2,1H3,(H,16,18)
InChIKeySXHTVMSRDUDRNE-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.65
Rot. Bonds12

About methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate

methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate (PubChem CID 123593299) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate.

Molecular Properties

Compound Namemethyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
PubChem CID123593299
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Namemethyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate
SMILESCOC(=O)CCCCCCCCCNC(=O)C(N)CS
InChIInChI=1S/C14H28N2O3S/c1-19-13(17)9-7-5-3-2-4-6-8-10-16-14(18)12(15)11-20/h12,20H,2-11,15H2,1H3,(H,16,18)
InChIKeySXHTVMSRDUDRNE-UHFFFAOYSA-N
XLogP1.65
TPSA81.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.65
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 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
CID 123416105
16-[(2-amino-3-sulfanylpropanoyl)amino]hexadecanoic acid
CID 53362588
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
methyl 4-[(2-amino-3-methoxypropanoyl)amino]butanoate
CID 81089164
4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]butanoic acid
CID 175962096
(2S)-2-amino-6-[[(2S)-2-amino-3-sulfanylpropanoyl]amino]hexanoic acid
CID 51356146
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
methyl 6-[[2-methyl-3-(methylamino)propanoyl]amino]hexanoate
CID 119686226
methyl N-[2-[3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]propylamino]ethyl]carbamate
CID 59993746
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565

Frequently Asked Questions

What is the IUPAC name of methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate?
The IUPAC name of methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate (CID 123593299) is methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate.
What is the SMILES notation for methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate?
The canonical SMILES for methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate is COC(=O)CCCCCCCCCNC(=O)C(N)CS.
What is the InChIKey of methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate?
The InChIKey is SXHTVMSRDUDRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-19-13(17)9-7-5-3-2-4-6-8-10-16-14(18)12(15)11-20/h12,20H,2-11,15H2,1H3,(H,16,18).
What are the key properties of methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate?
methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate has a molecular weight of 304.46 g/mol, XLogP of 1.65, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[(2-amino-3-sulfanylpropanoyl)amino]decanoate is sourced from PubChem (CID 123593299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).