(Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid

C15H18Cl2N2O6S — CID 145128879

IUPAC(Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccc(Cl)c(Cl)c2)C1O)C(=O)O
InChIInChI=1S/C15H18Cl2N2O6S/c16-7-2-1-6(3-8(7)17)26-15-13(22)11(12(21)10(5-20)25-15)19-4-9(18)14(23)24/h1-4,10-13,15,19-22H,5,18H2,(H,23,24)/b9-4-
InChIKeyIYMHPSCSUAEMJV-WTKPLQERSA-N
MW425.29 g/mol
LogP0.37
Rot. Bonds6

About (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid

(Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid (PubChem CID 145128879) has the molecular formula C15H18Cl2N2O6S and a molecular weight of 425.29 g/mol. Its IUPAC name is (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid
PubChem CID145128879
Molecular FormulaC15H18Cl2N2O6S
Molecular Weight425.29 g/mol
Exact Mass424.03
IUPAC Name(Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid
SMILESN/C(=C\NC1C(O)C(CO)OC(Sc2ccc(Cl)c(Cl)c2)C1O)C(=O)O
InChIInChI=1S/C15H18Cl2N2O6S/c16-7-2-1-6(3-8(7)17)26-15-13(22)11(12(21)10(5-20)25-15)19-4-9(18)14(23)24/h1-4,10-13,15,19-22H,5,18H2,(H,23,24)/b9-4-
InChIKeyIYMHPSCSUAEMJV-WTKPLQERSA-N
XLogP0.37
TPSA145.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.29
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-(3-chloro-4-fluorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145129054
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[3-chloro-4-(trifluoromethyl)phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145129018
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-4-(3,4-dimethylanilino)-6-(hydroxymethyl)oxane-3,5-diol
CID 155518666
4-[[(Z)-2-amino-2-(3,4-difluorophenyl)ethenyl]amino]-2-[(5-chloro-3-pyridinyl)sulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 145128992
(2R,4S,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 162699952
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-(4-thiophen-3-yltriazol-1-yl)oxane-3,5-diol
CID 139328189
(2R,3R,4S,5R,6R)-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(2,3,4,5,6-pentafluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122443457
5-[4-[[(Z)-2-amino-2-(4-chloro-3,5-difluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-3-bromopyridine-2-carbonitrile
CID 145440214
2-[(2R,5R)-4-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxyacetic acid
CID 163984257
4-[4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-chloro-5-fluorobenzonitrile
CID 145129022
(2R,5R)-4-[4-(2-chloro-1,3-thiazol-4-yl)triazol-1-yl]-2-(3,4-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 142620379
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-[5-(dimethylamino)naphthalen-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol
CID 145129111

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid (CID 145128879) is (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid is N/C(=C\NC1C(O)C(CO)OC(Sc2ccc(Cl)c(Cl)c2)C1O)C(=O)O.
What is the InChIKey of (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid?
The InChIKey is IYMHPSCSUAEMJV-WTKPLQERSA-N. The full InChI is InChI=1S/C15H18Cl2N2O6S/c16-7-2-1-6(3-8(7)17)26-15-13(22)11(12(21)10(5-20)25-15)19-4-9(18)14(23)24/h1-4,10-13,15,19-22H,5,18H2,(H,23,24)/b9-4-.
What are the key properties of (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid?
(Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid has a molecular weight of 425.29 g/mol, XLogP of 0.37, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[[2-(3,4-dichlorophenyl)sulfanyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]amino]prop-2-enoic acid is sourced from PubChem (CID 145128879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).