(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid

C26H28N4O3S — CID 170416918

IUPAC(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C(=S)Nc1cccc2cccnc12)C(C)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H28N4O3S/c1-17(2)24(25(32)33)30(18(3)28-22(31)15-14-19-9-5-4-6-10-19)26(34)29-21-13-7-11-20-12-8-16-27-23(20)21/h4-18,24H,1-3H3,(H,28,31)(H,29,34)(H,32,33)/b15-14+/t18?,24-/m0/s1
InChIKeyLSTYFGWTQMQMJY-RYPWLATASA-N
MW476.60 g/mol
LogP4.52
Rot. Bonds8

About (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid

(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid (PubChem CID 170416918) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid
PubChem CID170416918
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid
SMILESCC(C)[C@@H](C(=O)O)N(C(=S)Nc1cccc2cccnc12)C(C)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H28N4O3S/c1-17(2)24(25(32)33)30(18(3)28-22(31)15-14-19-9-5-4-6-10-19)26(34)29-21-13-7-11-20-12-8-16-27-23(20)21/h4-18,24H,1-3H3,(H,28,31)(H,29,34)(H,32,33)/b15-14+/t18?,24-/m0/s1
InChIKeyLSTYFGWTQMQMJY-RYPWLATASA-N
XLogP4.52
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid
CID 139519233
(2S)-3-methyl-2-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoic acid;sulfane
CID 160864090
(E)-3-phenyl-N-quinolin-8-ylprop-2-enamide
CID 952598
methyl 4-oxo-4-[quinolin-8-ylcarbamothioyl-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]amino]butanoate
CID 139519155
(2S)-2-amino-3-phenyl-N-(quinolin-8-ylcarbamothioyl)-N-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]propanamide
CID 139519231
(E)-3-(3-fluorophenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123578
(E)-3-(4-ethoxyphenyl)-N-quinolin-8-ylprop-2-enamide
CID 26123412
[N-quinolin-8-yl-N'-[2,2,2-trichloro-1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]carbamimidoyl]sulfanylmethyl acetate
CID 158364359
(E)-3-(5-methylthiophen-2-yl)-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 178128236
[N'-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]-N-quinolin-8-ylcarbamimidoyl]sulfanylmethoxymethyl pentanoate
CID 158001576
(E)-3-thiophen-2-yl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]prop-2-enamide
CID 54591661
2-methyl-N-[2,2,2-trichloro-1-(quinolin-8-ylcarbamothioylamino)ethyl]propanamide
CID 2830528

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid (CID 170416918) is (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid is CC(C)[C@@H](C(=O)O)N(C(=S)Nc1cccc2cccnc12)C(C)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid?
The InChIKey is LSTYFGWTQMQMJY-RYPWLATASA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-17(2)24(25(32)33)30(18(3)28-22(31)15-14-19-9-5-4-6-10-19)26(34)29-21-13-7-11-20-12-8-16-27-23(20)21/h4-18,24H,1-3H3,(H,28,31)(H,29,34)(H,32,33)/b15-14+/t18?,24-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid?
(2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid has a molecular weight of 476.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[1-[[(E)-3-phenylprop-2-enoyl]amino]ethyl-(quinolin-8-ylcarbamothioyl)amino]butanoic acid is sourced from PubChem (CID 170416918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).