methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate

C17H22N4O5S2 — CID 167119225

IUPACmethyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccsc1
InChIInChI=1S/C17H22N4O5S2/c1-26-17(23)16(8-12-2-4-14(22)5-3-12)21(19)10-13(18)9-20-28(24,25)15-6-7-27-11-15/h2-7,10-11,16,20,22H,8-9,18-19H2,1H3/b13-10-/t16-/m0/s1
InChIKeyWGBZTYXKGQUROZ-DDKJEQMHSA-N
MW426.52 g/mol
LogP0.49
Rot. Bonds9

About methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 167119225) has the molecular formula C17H22N4O5S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID167119225
Molecular FormulaC17H22N4O5S2
Molecular Weight426.52 g/mol
Exact Mass426.10
IUPAC Namemethyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccsc1
InChIInChI=1S/C17H22N4O5S2/c1-26-17(23)16(8-12-2-4-14(22)5-3-12)21(19)10-13(18)9-20-28(24,25)15-6-7-27-11-15/h2-7,10-11,16,20,22H,8-9,18-19H2,1H3/b13-10-/t16-/m0/s1
InChIKeyWGBZTYXKGQUROZ-DDKJEQMHSA-N
XLogP0.49
TPSA147.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfonylamino]prop-1-enyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 170206860
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 2-[butyl(prop-2-enylsulfonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 174322747
(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide
CID 170208351
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958
methyl N-thiophen-3-ylsulfonylcarbamate
CID 23445473
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 67061078
methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
CID 141073623

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 167119225) is methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)N(N)/C=C(\N)CNS(=O)(=O)c1ccsc1.
What is the InChIKey of methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is WGBZTYXKGQUROZ-DDKJEQMHSA-N. The full InChI is InChI=1S/C17H22N4O5S2/c1-26-17(23)16(8-12-2-4-14(22)5-3-12)21(19)10-13(18)9-20-28(24,25)15-6-7-27-11-15/h2-7,10-11,16,20,22H,8-9,18-19H2,1H3/b13-10-/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 426.52 g/mol, XLogP of 0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[amino-[(Z)-2-amino-3-(thiophen-3-ylsulfonylamino)prop-1-enyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 167119225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).