(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate

C18H26N4O4S — CID 7592986

IUPAC(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-])c1
InChIInChI=1S/C18H26N4O4S/c1-3-8-20-18(27)22-14-7-4-6-13(11-14)21-16(23)12-15(17(24)25)19-9-5-10-26-2/h3-4,6-7,11,15,19H,1,5,8-10,12H2,2H3,(H,21,23)(H,24,25)(H2,20,22,27)/t15-/m1/s1
InChIKeyFAKMGPZISPGCOC-OAHLLOKOSA-N
MW394.50 g/mol
LogP-0.79
Rot. Bonds12

About (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate

(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate (PubChem CID 7592986) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate.

Molecular Properties

Compound Name(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
PubChem CID7592986
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-])c1
InChIInChI=1S/C18H26N4O4S/c1-3-8-20-18(27)22-14-7-4-6-13(11-14)21-16(23)12-15(17(24)25)19-9-5-10-26-2/h3-4,6-7,11,15,19H,1,5,8-10,12H2,2H3,(H,21,23)(H,24,25)(H2,20,22,27)/t15-/m1/s1
InChIKeyFAKMGPZISPGCOC-OAHLLOKOSA-N
XLogP-0.79
TPSA119.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592997
(2R)-4-(4-ethoxycarbonylanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422090
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
(2R)-4-(2-bromoanilino)-2-(3-methoxypropylazaniumyl)-4-oxobutanoate
CID 7422244
(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
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567
(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 (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The IUPAC name of (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate (CID 7592986) is (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate.
What is the SMILES notation for (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The canonical SMILES for (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate is C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H]([NH2+]CCCOC)C(=O)[O-])c1.
What is the InChIKey of (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
The InChIKey is FAKMGPZISPGCOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-3-8-20-18(27)22-14-7-4-6-13(11-14)21-16(23)12-15(17(24)25)19-9-5-10-26-2/h3-4,6-7,11,15,19H,1,5,8-10,12H2,2H3,(H,21,23)(H,24,25)(H2,20,22,27)/t15-/m1/s1.
What are the key properties of (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate?
(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate has a molecular weight of 394.50 g/mol, XLogP of -0.79, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate is sourced from PubChem (CID 7592986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).