[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate

C11H16NO5PS — CID 101247885

IUPAC[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
SMILESO=C(CCS)NCCc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C11H16NO5PS/c13-11(6-8-19)12-7-5-9-1-3-10(4-2-9)17-18(14,15)16/h1-4,19H,5-8H2,(H,12,13)(H2,14,15,16)
InChIKeyXMYNOYYEOZWMSQ-UHFFFAOYSA-N
MW305.29 g/mol
LogP1.14
Rot. Bonds7

About [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate

[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate (PubChem CID 101247885) has the molecular formula C11H16NO5PS and a molecular weight of 305.29 g/mol. Its IUPAC name is [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
PubChem CID101247885
Molecular FormulaC11H16NO5PS
Molecular Weight305.29 g/mol
Exact Mass305.05
IUPAC Name[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate
SMILESO=C(CCS)NCCc1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C11H16NO5PS/c13-11(6-8-19)12-7-5-9-1-3-10(4-2-9)17-18(14,15)16/h1-4,19H,5-8H2,(H,12,13)(H2,14,15,16)
InChIKeyXMYNOYYEOZWMSQ-UHFFFAOYSA-N
XLogP1.14
TPSA95.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

oxido-[4-[2-(3-sulfanylpropanoylamino)ethyl]phenoxy]phosphanium
CID 101210939
[4-(2-acetamidoethyl)phenyl] dihydrogen phosphate
CID 56630055
N-[2-(4-ethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168009
N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
CID 115168012
4-chloro-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 3613637
N-(3-phenylpropyl)-3-sulfanylpropanamide
CID 107023597
4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]butanamide
CID 79017762
3-acetamido-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 8896928
N-[2-(2,4-dimethoxyphenyl)ethyl]-3-sulfanylpropanamide
CID 115168006
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
N-[2-(4-methoxyphenyl)ethyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022424

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate (CID 101247885) is [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate is O=C(CCS)NCCc1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate?
The InChIKey is XMYNOYYEOZWMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO5PS/c13-11(6-8-19)12-7-5-9-1-3-10(4-2-9)17-18(14,15)16/h1-4,19H,5-8H2,(H,12,13)(H2,14,15,16).
What are the key properties of [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate?
[4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate has a molecular weight of 305.29 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-sulfanylpropanoylamino)ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 101247885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).