(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid

C17H22N4O3S — CID 7593018

IUPAC(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCC=C)C(=O)O)c1
InChIInChI=1S/C17H22N4O3S/c1-3-8-18-14(16(23)24)11-15(22)20-12-6-5-7-13(10-12)21-17(25)19-9-4-2/h3-7,10,14,18H,1-2,8-9,11H2,(H,20,22)(H,23,24)(H2,19,21,25)/t14-/m1/s1
InChIKeyFFZVIGXWYMHJCO-CQSZACIVSA-N
MW362.46 g/mol
LogP1.72
Rot. Bonds10

About (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid

(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid (PubChem CID 7593018) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
PubChem CID7593018
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCC=C)C(=O)O)c1
InChIInChI=1S/C17H22N4O3S/c1-3-8-18-14(16(23)24)11-15(22)20-12-6-5-7-13(10-12)21-17(25)19-9-4-2/h3-7,10,14,18H,1-2,8-9,11H2,(H,20,22)(H,23,24)(H2,19,21,25)/t14-/m1/s1
InChIKeyFFZVIGXWYMHJCO-CQSZACIVSA-N
XLogP1.72
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592971
4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 18581106
1-(3-methylphenyl)-3-prop-2-enylthiourea
CID 3492074
(2R)-2-(3-methoxypropylazaniumyl)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592986
(2S)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 7592997
(2R)-4-(2-bromoanilino)-4-oxo-2-(prop-2-enylamino)butanoic acid
CID 7592139
1-[3-[(1R)-1-hydroxyethyl]phenyl]-3-prop-2-enylthiourea
CID 92527157
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
2-phenyl-N-[3-(phenylcarbamothioylamino)phenyl]acetamide
CID 17235513
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567

Frequently Asked Questions

What is the IUPAC name of (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid?
The IUPAC name of (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid (CID 7593018) is (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid.
What is the SMILES notation for (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid?
The canonical SMILES for (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid is C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCC=C)C(=O)O)c1.
What is the InChIKey of (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid?
The InChIKey is FFZVIGXWYMHJCO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-3-8-18-14(16(23)24)11-15(22)20-12-6-5-7-13(10-12)21-17(25)19-9-4-2/h3-7,10,14,18H,1-2,8-9,11H2,(H,20,22)(H,23,24)(H2,19,21,25)/t14-/m1/s1.
What are the key properties of (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid?
(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid has a molecular weight of 362.46 g/mol, XLogP of 1.72, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid is sourced from PubChem (CID 7593018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).