(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate

C19H30N5O3S+ — CID 7592997

IUPAC(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])c1
InChIInChI=1S/C19H29N5O3S/c1-4-9-21-19(28)23-15-8-5-7-14(12-15)22-17(25)13-16(18(26)27)20-10-6-11-24(2)3/h4-5,7-8,12,16,20H,1,6,9-11,13H2,2-3H3,(H,22,25)(H,26,27)(H2,21,23,28)/p+1/t16-/m0/s1
InChIKeySAYDGYSHSXIWGJ-INIZCTEOSA-O
MW408.55 g/mol
LogP-2.30
Rot. Bonds12

About (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate

(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate (PubChem CID 7592997) has the molecular formula C19H30N5O3S+ and a molecular weight of 408.55 g/mol. Its IUPAC name is (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate.

Molecular Properties

Compound Name(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
PubChem CID7592997
Molecular FormulaC19H30N5O3S+
Molecular Weight408.55 g/mol
Exact Mass408.21
IUPAC Name(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])c1
InChIInChI=1S/C19H29N5O3S/c1-4-9-21-19(28)23-15-8-5-7-14(12-15)22-17(25)13-16(18(26)27)20-10-6-11-24(2)3/h4-5,7-8,12,16,20H,1,6,9-11,13H2,2-3H3,(H,22,25)(H,26,27)(H2,21,23,28)/p+1/t16-/m0/s1
InChIKeySAYDGYSHSXIWGJ-INIZCTEOSA-O
XLogP-2.30
TPSA114.34 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 5-2.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592986
(2R)-4-(4-acetamidoanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591364
(2R)-4-(3,5-dimethylanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591635
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7592556
(2S)-4-(3-hydroxyanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591210
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-methylanilino)-4-oxobutanoate
CID 7590871
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
(2R)-2-(6-azaniumylhexylazaniumyl)-4-(3-hydroxyanilino)-4-oxobutanoate
CID 7591216
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylazaniumyl)butanoate
CID 7591404
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The IUPAC name of (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate (CID 7592997) is (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate.
What is the SMILES notation for (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The canonical SMILES for (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate is C=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]CCC[NH+](C)C)C(=O)[O-])c1.
What is the InChIKey of (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The InChIKey is SAYDGYSHSXIWGJ-INIZCTEOSA-O. The full InChI is InChI=1S/C19H29N5O3S/c1-4-9-21-19(28)23-15-8-5-7-14(12-15)22-17(25)13-16(18(26)27)20-10-6-11-24(2)3/h4-5,7-8,12,16,20H,1,6,9-11,13H2,2-3H3,(H,22,25)(H,26,27)(H2,21,23,28)/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate has a molecular weight of 408.55 g/mol, XLogP of -2.30, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate is sourced from PubChem (CID 7592997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).