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

C20H23N5O3S — CID 7592971

IUPAC(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)c1
InChIInChI=1S/C20H23N5O3S/c1-2-8-22-20(29)25-16-7-3-6-15(10-16)24-18(26)11-17(19(27)28)23-13-14-5-4-9-21-12-14/h2-7,9-10,12,17,23H,1,8,11,13H2,(H,24,26)(H,27,28)(H2,22,25,29)/t17-/m1/s1
InChIKeyBZXSWWJSAMSJBT-QGZVFWFLSA-N
MW413.50 g/mol
LogP2.13
Rot. Bonds10

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

(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 7592971) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID7592971
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESC=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)c1
InChIInChI=1S/C20H23N5O3S/c1-2-8-22-20(29)25-16-7-3-6-15(10-16)24-18(26)11-17(19(27)28)23-13-14-5-4-9-21-12-14/h2-7,9-10,12,17,23H,1,8,11,13H2,(H,24,26)(H,27,28)(H2,22,25,29)/t17-/m1/s1
InChIKeyBZXSWWJSAMSJBT-QGZVFWFLSA-N
XLogP2.13
TPSA115.38 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid with MolForge

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Related Compounds

(2R)-4-oxo-2-(prop-2-enylamino)-4-[3-(prop-2-enylcarbamothioylamino)anilino]butanoic acid
CID 7593018
4-oxo-2-(pyridin-3-ylmethylamino)-4-[3-(trifluoromethyl)anilino]butanoic acid
CID 4860913
4-(4-chloroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4278210
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 51400028
4-(4-chloro-3-nitroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 18858332
(2R)-4-(2,3-dimethylanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 748918
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
(2R)-2-(benzylamino)-4-(3-hydroxyanilino)-4-oxobutanoic acid
CID 40650928
(2S)-4-(2-cyanoanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 7592387
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 970859
4-oxo-2-(propylamino)-4-(pyridin-3-ylamino)butanoic acid
CID 6852100
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953

Frequently Asked Questions

What is the IUPAC name of (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid (CID 7592971) is (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid is C=CCNC(=S)Nc1cccc(NC(=O)C[C@@H](NCc2cccnc2)C(=O)O)c1.
What is the InChIKey of (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is BZXSWWJSAMSJBT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-2-8-22-20(29)25-16-7-3-6-15(10-16)24-18(26)11-17(19(27)28)23-13-14-5-4-9-21-12-14/h2-7,9-10,12,17,23H,1,8,11,13H2,(H,24,26)(H,27,28)(H2,22,25,29)/t17-/m1/s1.
What are the key properties of (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid?
(2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 413.50 g/mol, XLogP of 2.13, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-oxo-4-[3-(prop-2-enylcarbamothioylamino)anilino]-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 7592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).