(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid

C33H46N2O9S — CID 10604243

IUPAC(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCNC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccccc1/C=C\C(=O)O
InChIInChI=1S/C33H46N2O9S/c1-5-6-23-45(40,41)35-28(31(38)43-29-14-10-9-13-26(29)17-20-30(36)37)24-25-15-18-27(19-16-25)42-22-12-8-7-11-21-34-32(39)44-33(2,3)4/h9-10,13-20,28,35H,5-8,11-12,21-24H2,1-4H3,(H,34,39)(H,36,37)/b20-17-/t28-/m0/s1
InChIKeyUNDKKCDXWHMKFC-RUQSAVHZSA-N
MW646.80 g/mol
LogP5.48
Rot. Bonds19

About (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid

(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 10604243) has the molecular formula C33H46N2O9S and a molecular weight of 646.80 g/mol. Its IUPAC name is (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid
PubChem CID10604243
Molecular FormulaC33H46N2O9S
Molecular Weight646.80 g/mol
Exact Mass646.29
IUPAC Name(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid
SMILESCCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCNC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccccc1/C=C\C(=O)O
InChIInChI=1S/C33H46N2O9S/c1-5-6-23-45(40,41)35-28(31(38)43-29-14-10-9-13-26(29)17-20-30(36)37)24-25-15-18-27(19-16-25)42-22-12-8-7-11-21-34-32(39)44-33(2,3)4/h9-10,13-20,28,35H,5-8,11-12,21-24H2,1-4H3,(H,34,39)(H,36,37)/b20-17-/t28-/m0/s1
InChIKeyUNDKKCDXWHMKFC-RUQSAVHZSA-N
XLogP5.48
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoic acid
CID 10458660
benzyl (2S)-2-(butylsulfonylamino)-3-[4-[5-(2-oxohydrazinyl)pentoxy]phenyl]propanoate
CID 67674550
methyl (2S)-3-[4-(6-aminohexoxy)phenyl]-2-(butylsulfonylamino)propanoate
CID 10070417
(2R)-3-[4-(4-aminobutoxy)phenyl]-2-(butylsulfonylamino)propanoic acid
CID 59925525
methyl (2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]propanoate
CID 15850730
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(2S)-2-(butylsulfonylamino)-3-[4-(4-cyanobutoxy)phenyl]propanoic acid
CID 150910857
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
(E,4R)-6-(4-heptoxyphenyl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
CID 58897682
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid (CID 10604243) is (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid is CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCCCNC(=O)OC(C)(C)C)cc1)C(=O)Oc1ccccc1/C=C\C(=O)O.
What is the InChIKey of (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is UNDKKCDXWHMKFC-RUQSAVHZSA-N. The full InChI is InChI=1S/C33H46N2O9S/c1-5-6-23-45(40,41)35-28(31(38)43-29-14-10-9-13-26(29)17-20-30(36)37)24-25-15-18-27(19-16-25)42-22-12-8-7-11-21-34-32(39)44-33(2,3)4/h9-10,13-20,28,35H,5-8,11-12,21-24H2,1-4H3,(H,34,39)(H,36,37)/b20-17-/t28-/m0/s1.
What are the key properties of (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid?
(Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 646.80 g/mol, XLogP of 5.48, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[(2S)-2-(butylsulfonylamino)-3-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]propanoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 10604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).