[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane

C21H28N2O4S2 — CID 145406009

IUPAC[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane
SMILESC#CCSCC(N)C(=O)OCc1ccc(OC(=O)C(N)CSCC#C)cc1.CC
InChIInChI=1S/C19H22N2O4S2.C2H6/c1-3-9-26-12-16(20)18(22)24-11-14-5-7-15(8-6-14)25-19(23)17(21)13-27-10-4-2;1-2/h1-2,5-8,16-17H,9-13,20-21H2;1-2H3
InChIKeySRDQMBXBPURUQY-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.05
Rot. Bonds11

About [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane

[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane (PubChem CID 145406009) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane.

Molecular Properties

Compound Name[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane
PubChem CID145406009
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane
SMILESC#CCSCC(N)C(=O)OCc1ccc(OC(=O)C(N)CSCC#C)cc1.CC
InChIInChI=1S/C19H22N2O4S2.C2H6/c1-3-9-26-12-16(20)18(22)24-11-14-5-7-15(8-6-14)25-19(23)17(21)13-27-10-4-2;1-2/h1-2,5-8,16-17H,9-13,20-21H2;1-2H3
InChIKeySRDQMBXBPURUQY-UHFFFAOYSA-N
XLogP2.05
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-amino-3-hydroxypropanoate
CID 61303513
(4-bromophenyl)methyl 2-aminopent-4-ynoate
CID 82823834
(4-methoxyphenyl)methyl 2-amino-3-sulfanylpropanoate
CID 61304102
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
ethyl 2-amino-3-[(4-methylphenyl)methylsulfanyl]propanoate
CID 46769500
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propanamide
CID 106427976
(4-methoxyphenyl)methyl 2-amino-3-phenylpropanoate
CID 14760384
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056
benzyl 2-amino-3-[2-(1-aminoethylideneamino)ethylsulfanyl]propanoate;hydrochloride
CID 70244412

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane?
The IUPAC name of [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane (CID 145406009) is [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane.
What is the SMILES notation for [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane?
The canonical SMILES for [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane is C#CCSCC(N)C(=O)OCc1ccc(OC(=O)C(N)CSCC#C)cc1.CC.
What is the InChIKey of [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane?
The InChIKey is SRDQMBXBPURUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2.C2H6/c1-3-9-26-12-16(20)18(22)24-11-14-5-7-15(8-6-14)25-19(23)17(21)13-27-10-4-2;1-2/h1-2,5-8,16-17H,9-13,20-21H2;1-2H3.
What are the key properties of [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane?
[4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane has a molecular weight of 436.60 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-prop-2-ynylsulfanylpropanoyl)oxyphenyl]methyl 2-amino-3-prop-2-ynylsulfanylpropanoate;ethane is sourced from PubChem (CID 145406009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).