2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid

C16H21N3O5S — CID 70586938

IUPAC2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)SCc1cc(C(N/C(C)=C\C(=O)OCC)C(=O)O)ccc1O
InChIInChI=1S/C16H21N3O5S/c1-3-24-13(21)6-9(2)19-14(15(22)23)10-4-5-12(20)11(7-10)8-25-16(17)18/h4-7,14,19-20H,3,8H2,1-2H3,(H3,17,18)(H,22,23)/b9-6-
InChIKeyNUHFHQJMAACUFX-TWGQIWQCSA-N
MW367.43 g/mol
LogP1.70
Rot. Bonds8

About 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid

2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid (PubChem CID 70586938) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
PubChem CID70586938
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
SMILES[H]/N=C(\N)SCc1cc(C(N/C(C)=C\C(=O)OCC)C(=O)O)ccc1O
InChIInChI=1S/C16H21N3O5S/c1-3-24-13(21)6-9(2)19-14(15(22)23)10-4-5-12(20)11(7-10)8-25-16(17)18/h4-7,14,19-20H,3,8H2,1-2H3,(H3,17,18)(H,22,23)/b9-6-
InChIKeyNUHFHQJMAACUFX-TWGQIWQCSA-N
XLogP1.70
TPSA145.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methanehydrazonoylsulfanylmethyl)phenyl]acetic acid
CID 86736919
2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
CID 70589805
2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-[4-hydroxy-3-(methoxymethyl)phenyl]acetic acid
CID 70589804
ethoxycarbonyl ethyl carbonate;2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 88844476
2-amino-2-[3-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]-4-hydroxyphenyl]acetic acid
CID 23329786
CID 131883402
CID 131883402
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 15947944
(2R)-2-cyclohexa-1,4-dien-1-yl-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid
CID 102269127
(2S)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid
CID 67821748
methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
CID 7303583
CID 70551914
CID 70551914
2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-methylbutanoic acid
CID 20522608

Frequently Asked Questions

What is the IUPAC name of 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
The IUPAC name of 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid (CID 70586938) is 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
The canonical SMILES for 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid is [H]/N=C(\N)SCc1cc(C(N/C(C)=C\C(=O)OCC)C(=O)O)ccc1O.
What is the InChIKey of 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
The InChIKey is NUHFHQJMAACUFX-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-24-13(21)6-9(2)19-14(15(22)23)10-4-5-12(20)11(7-10)8-25-16(17)18/h4-7,14,19-20H,3,8H2,1-2H3,(H3,17,18)(H,22,23)/b9-6-.
What are the key properties of 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid?
2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid has a molecular weight of 367.43 g/mol, XLogP of 1.70, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carbamimidoylsulfanylmethyl)-4-hydroxyphenyl]-2-[[(Z)-4-ethoxy-4-oxobut-2-en-2-yl]amino]acetic acid is sourced from PubChem (CID 70586938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).