methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate

C18H34N2O5S2 — CID 87750469

IUPACmethyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](CSSCC(N)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H34N2O5S2/c1-4-5-6-7-8-9-10-11-16(21)20-15(18(23)25-3)13-27-26-12-14(19)17(22)24-2/h14-15H,4-13,19H2,1-3H3,(H,20,21)/t14?,15-/m0/s1
InChIKeyPAJISBYUKKCRGD-LOACHALJSA-N
MW422.61 g/mol
LogP2.67
Rot. Bonds16

About methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate

methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate (PubChem CID 87750469) has the molecular formula C18H34N2O5S2 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
PubChem CID87750469
Molecular FormulaC18H34N2O5S2
Molecular Weight422.61 g/mol
Exact Mass422.19
IUPAC Namemethyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate
SMILESCCCCCCCCCC(=O)N[C@@H](CSSCC(N)C(=O)OC)C(=O)OC
InChIInChI=1S/C18H34N2O5S2/c1-4-5-6-7-8-9-10-11-16(21)20-15(18(23)25-3)13-27-26-12-14(19)17(22)24-2/h14-15H,4-13,19H2,1-3H3,(H,20,21)/t14?,15-/m0/s1
InChIKeyPAJISBYUKKCRGD-LOACHALJSA-N
XLogP2.67
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate with MolForge

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Related Compounds

ethyl (2R)-3-[[(2R)-3-ethoxy-2-(hexadecanoylamino)-3-oxopropyl]disulfanyl]-2-(hexadecanoylamino)propanoate
CID 172748078
2-amino-3-[[2-carboxy-2-(octadecanoylamino)ethyl]disulfanyl]propanoic acid
CID 123526268
methyl (2R)-3-[[(2R)-3-methoxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-3-oxopropyl]disulfanyl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propanoate
CID 126512520
methyl 2-(hexanoylamino)-3-hexanoylsulfanylpropanoate
CID 531529
3-[[2-carboxy-2-(decanoylamino)ethyl]disulfanyl]-2-(decanoylamino)propanoic acid
CID 23185098
(2R)-3-[[(2R)-2-carboxy-2-(octanoylamino)ethyl]disulfanyl]-2-(octanoylamino)propanoic acid
CID 21124886
methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
dimethyl (2S)-2-(tridecanoylamino)butanedioate
CID 54435456
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(E)-N-[3-[[2-amino-3-(hexadecylamino)-3-oxopropyl]disulfanyl]-1-(hexadecylamino)-1-oxopropan-2-yl]octadec-9-enamide
CID 89228660
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate (CID 87750469) is methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate is CCCCCCCCCC(=O)N[C@@H](CSSCC(N)C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
The InChIKey is PAJISBYUKKCRGD-LOACHALJSA-N. The full InChI is InChI=1S/C18H34N2O5S2/c1-4-5-6-7-8-9-10-11-16(21)20-15(18(23)25-3)13-27-26-12-14(19)17(22)24-2/h14-15H,4-13,19H2,1-3H3,(H,20,21)/t14?,15-/m0/s1.
What are the key properties of methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate?
methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 422.61 g/mol, XLogP of 2.67, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[(2R)-2-(decanoylamino)-3-methoxy-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 87750469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).