[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid

C22H35BN2O4S — CID 58660944

IUPAC[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
SMILESC=CC(=O)NCCSCCCCCCCCCCC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C22H35BN2O4S/c1-2-21(26)24-15-17-30-16-10-8-6-4-3-5-7-9-14-22(27)25-20-13-11-12-19(18-20)23(28)29/h2,11-13,18,28-29H,1,3-10,14-17H2,(H,24,26)(H,25,27)
InChIKeyYTHWJDCPIIKVPH-UHFFFAOYSA-N
MW434.41 g/mol
LogP2.85
Rot. Bonds17

About [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid

[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid (PubChem CID 58660944) has the molecular formula C22H35BN2O4S and a molecular weight of 434.41 g/mol. Its IUPAC name is [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
PubChem CID58660944
Molecular FormulaC22H35BN2O4S
Molecular Weight434.41 g/mol
Exact Mass434.24
IUPAC Name[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
SMILESC=CC(=O)NCCSCCCCCCCCCCC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C22H35BN2O4S/c1-2-21(26)24-15-17-30-16-10-8-6-4-3-5-7-9-14-22(27)25-20-13-11-12-19(18-20)23(28)29/h2,11-13,18,28-29H,1,3-10,14-17H2,(H,24,26)(H,25,27)
InChIKeyYTHWJDCPIIKVPH-UHFFFAOYSA-N
XLogP2.85
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584
[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
CID 102520008
[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid
CID 100992928
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N,N'-bis[3-(propanoylamino)phenyl]nonanediamide
CID 17188809
N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 58570202
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287
N-[5-[6-[3,6,7,10,11-pentakis[6-[5-(prop-2-enoylamino)pentylsulfanyl]hexoxy]triphenylen-2-yl]oxyhexylsulfanyl]pentyl]prop-2-enamide
CID 142704928
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
CID 43352223
N,N'-bis[3-[(2-phenylacetyl)amino]phenyl]nonanediamide
CID 17235933
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242
(11-sulfosulfanylundecanoylamino)benzene
CID 134881745

Frequently Asked Questions

What is the IUPAC name of [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid?
The IUPAC name of [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid (CID 58660944) is [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid?
The canonical SMILES for [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid is C=CC(=O)NCCSCCCCCCCCCCC(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid?
The InChIKey is YTHWJDCPIIKVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BN2O4S/c1-2-21(26)24-15-17-30-16-10-8-6-4-3-5-7-9-14-22(27)25-20-13-11-12-19(18-20)23(28)29/h2,11-13,18,28-29H,1,3-10,14-17H2,(H,24,26)(H,25,27).
What are the key properties of [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid?
[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid has a molecular weight of 434.41 g/mol, XLogP of 2.85, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid is sourced from PubChem (CID 58660944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).