methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane

C21H35N3O3S2 — CID 142514357

IUPACmethyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane
SMILESCCC.CCN(CC)C(=S)SCc1ccc(NC(=O)CC[C@H](N)C(=O)OC)cc1
InChIInChI=1S/C18H27N3O3S2.C3H8/c1-4-21(5-2)18(25)26-12-13-6-8-14(9-7-13)20-16(22)11-10-15(19)17(23)24-3;1-3-2/h6-9,15H,4-5,10-12,19H2,1-3H3,(H,20,22);3H2,1-2H3/t15-;/m0./s1
InChIKeyBFAZRSRRLTZZRF-RSAXXLAASA-N
MW441.66 g/mol
LogP4.18
Rot. Bonds9

About methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane

methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane (PubChem CID 142514357) has the molecular formula C21H35N3O3S2 and a molecular weight of 441.66 g/mol. Its IUPAC name is methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane.

Molecular Properties

Compound Namemethyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane
PubChem CID142514357
Molecular FormulaC21H35N3O3S2
Molecular Weight441.66 g/mol
Exact Mass441.21
IUPAC Namemethyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane
SMILESCCC.CCN(CC)C(=S)SCc1ccc(NC(=O)CC[C@H](N)C(=O)OC)cc1
InChIInChI=1S/C18H27N3O3S2.C3H8/c1-4-21(5-2)18(25)26-12-13-6-8-14(9-7-13)20-16(22)11-10-15(19)17(23)24-3;1-3-2/h6-9,15H,4-5,10-12,19H2,1-3H3,(H,20,22);3H2,1-2H3/t15-;/m0./s1
InChIKeyBFAZRSRRLTZZRF-RSAXXLAASA-N
XLogP4.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(4-benzylanilino)-5-oxopentanoate
CID 157440518
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
[2-(4-acetylanilino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 2289708
methyl (2S)-2-amino-5-(3-hydroxyanilino)-5-oxopentanoate
CID 10705950
methyl (2S)-2-amino-5-oxo-5-[4-(4-pyrrol-1-ylphenoxy)anilino]pentanoate
CID 138657696
methyl (2S)-2-amino-8-anilino-8-oxooctanoate
CID 140522096
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
2-[2-[2-[[4-[4-(2-amino-3-methoxy-3-oxopropyl)anilino]-4-oxobutanoyl]amino]propanoylamino]propanoylamino]propanoic acid
CID 90995099
dimethyl 2-[4-(4-aminoanilino)-4-oxobutyl]pentanedioate
CID 168904108
N-[4-[2-(diethylamino)-2-oxoethyl]phenyl]-5-methoxypentanamide
CID 86871795
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
methyl 2-amino-4-(4-octylphenyl)butanoate;hydrochloride
CID 22618877

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane?
The IUPAC name of methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane (CID 142514357) is methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane.
What is the SMILES notation for methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane?
The canonical SMILES for methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane is CCC.CCN(CC)C(=S)SCc1ccc(NC(=O)CC[C@H](N)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane?
The InChIKey is BFAZRSRRLTZZRF-RSAXXLAASA-N. The full InChI is InChI=1S/C18H27N3O3S2.C3H8/c1-4-21(5-2)18(25)26-12-13-6-8-14(9-7-13)20-16(22)11-10-15(19)17(23)24-3;1-3-2/h6-9,15H,4-5,10-12,19H2,1-3H3,(H,20,22);3H2,1-2H3/t15-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane?
methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane has a molecular weight of 441.66 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-5-[4-(diethylcarbamothioylsulfanylmethyl)anilino]-5-oxopentanoate;propane is sourced from PubChem (CID 142514357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).