2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid

C20H22N4O6S — CID 74983027

IUPAC2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2csc(/C=C(\C)C(=O)N(CCCO)CC(=O)O)n2)cc1
InChIInChI=1S/C20H22N4O6S/c1-12(19(28)24(7-2-8-25)10-17(26)27)9-16-23-15(11-31-16)20(29)30-14-5-3-13(4-6-14)18(21)22/h3-6,9,11,25H,2,7-8,10H2,1H3,(H3,21,22)(H,26,27)/b12-9+
InChIKeySBYSYEMARSDRIB-FMIVXFBMSA-N
MW446.49 g/mol
LogP1.35
Rot. Bonds10

About 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid

2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid (PubChem CID 74983027) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid
PubChem CID74983027
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2csc(/C=C(\C)C(=O)N(CCCO)CC(=O)O)n2)cc1
InChIInChI=1S/C20H22N4O6S/c1-12(19(28)24(7-2-8-25)10-17(26)27)9-16-23-15(11-31-16)20(29)30-14-5-3-13(4-6-14)18(21)22/h3-6,9,11,25H,2,7-8,10H2,1H3,(H3,21,22)(H,26,27)/b12-9+
InChIKeySBYSYEMARSDRIB-FMIVXFBMSA-N
XLogP1.35
TPSA166.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-[5-(4-carbamimidoylphenoxy)carbonylthiophen-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]ethanesulfonic acid
CID 74982961
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-3-oxopropyl)-(3-methoxypropyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate;hydrochloride
CID 67640455
(4-carbamimidoylphenyl) 4-methoxybenzoate;hydrochloride
CID 138961462
(2S)-5-amino-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-ethylamino]-2-ethyl-5-oxopentanoic acid
CID 90748429
(4-carbamimidoylphenyl) 4-[3-(N-ethoxycarbonylanilino)-2-methyl-3-oxoprop-1-enyl]benzoate
CID 67766984
(4-carbamimidoylphenyl) 4-[(E)-3-[[(E)-4-ethoxy-4-oxobut-2-enyl]-prop-2-enylamino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 68561609
(4-carbamimidoylphenyl) 4-[3-[(3-ethoxy-2-methyl-3-oxoprop-1-enyl)-(2-ethoxy-2-oxoethyl)amino]-2-methyl-3-oxoprop-1-enyl]benzoate
CID 54408348
N-[2-[acetyl-[3-(4-carbamimidoylphenoxy)propyl]amino]ethyl]-N-[3-(4-carbamimidoylphenoxy)propyl]acetamide
CID 10152289
(2R)-2-[[3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(2-ethoxy-2-oxoethyl)amino]-2,3-diethylbutanedioic acid
CID 90943041
(4-carbamimidoylphenyl) 4-[(E)-4-(N-(2-ethoxy-2-oxoethyl)anilino)-4-oxobut-2-en-2-yl]benzoate
CID 10696266
acetic acid;4-[(4-methoxyphenyl)methoxymethyl]benzenecarboximidamide
CID 75537360
(2S)-2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonylphenyl]-2-methylprop-2-enoyl]-(3-ethoxy-3-oxopropyl)amino]-2,3-diethylbutanedioic acid
CID 87498555

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid?
The IUPAC name of 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid (CID 74983027) is 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid is [H]/N=C(\N)c1ccc(OC(=O)c2csc(/C=C(\C)C(=O)N(CCCO)CC(=O)O)n2)cc1.
What is the InChIKey of 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid?
The InChIKey is SBYSYEMARSDRIB-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H22N4O6S/c1-12(19(28)24(7-2-8-25)10-17(26)27)9-16-23-15(11-31-16)20(29)30-14-5-3-13(4-6-14)18(21)22/h3-6,9,11,25H,2,7-8,10H2,1H3,(H3,21,22)(H,26,27)/b12-9+.
What are the key properties of 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid?
2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid has a molecular weight of 446.49 g/mol, XLogP of 1.35, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-(4-carbamimidoylphenoxy)carbonyl-1,3-thiazol-2-yl]-2-methylprop-2-enoyl]-(3-hydroxypropyl)amino]acetic acid is sourced from PubChem (CID 74983027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).