3-(6-phenylhexylamino)-2-sulfopropanoic acid

C15H23NO5S — CID 88762885

IUPAC3-(6-phenylhexylamino)-2-sulfopropanoic acid
SMILESO=C(O)C(CNCCCCCCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C15H23NO5S/c17-15(18)14(22(19,20)21)12-16-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,1-2,4,7-8,11-12H2,(H,17,18)(H,19,20,21)
InChIKeyMMJICLUNVOIUEF-UHFFFAOYSA-N
MW329.42 g/mol
LogP1.72
Rot. Bonds11

About 3-(6-phenylhexylamino)-2-sulfopropanoic acid

3-(6-phenylhexylamino)-2-sulfopropanoic acid (PubChem CID 88762885) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-(6-phenylhexylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(6-phenylhexylamino)-2-sulfopropanoic acid
PubChem CID88762885
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name3-(6-phenylhexylamino)-2-sulfopropanoic acid
SMILESO=C(O)C(CNCCCCCCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C15H23NO5S/c17-15(18)14(22(19,20)21)12-16-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,1-2,4,7-8,11-12H2,(H,17,18)(H,19,20,21)
InChIKeyMMJICLUNVOIUEF-UHFFFAOYSA-N
XLogP1.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747
5-(4-phenylbutylamino)pentan-1-ol
CID 107317257
3-(6-phenylhexylamino)propanoic acid
CID 19811158
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
(2S)-2-(5-phenylpentylamino)propanoic acid
CID 70498389
1,1-difluoro-3-(4-phenylbutylamino)propan-2-ol
CID 114093415
methanesulfonic acid;4-phenylbutan-1-ol
CID 71375764
8-phenyloctylcarbamic acid
CID 90271205
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618
11-[(2-hydroxy-2-phenylethyl)amino]-2-(2-phenylethyl)undecanoic acid
CID 67815162
2-methyl-N-(4-phenylbutyl)butan-1-amine
CID 115887248
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310

Frequently Asked Questions

What is the IUPAC name of 3-(6-phenylhexylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(6-phenylhexylamino)-2-sulfopropanoic acid (CID 88762885) is 3-(6-phenylhexylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(6-phenylhexylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(6-phenylhexylamino)-2-sulfopropanoic acid is O=C(O)C(CNCCCCCCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-(6-phenylhexylamino)-2-sulfopropanoic acid?
The InChIKey is MMJICLUNVOIUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5S/c17-15(18)14(22(19,20)21)12-16-11-7-2-1-4-8-13-9-5-3-6-10-13/h3,5-6,9-10,14,16H,1-2,4,7-8,11-12H2,(H,17,18)(H,19,20,21).
What are the key properties of 3-(6-phenylhexylamino)-2-sulfopropanoic acid?
3-(6-phenylhexylamino)-2-sulfopropanoic acid has a molecular weight of 329.42 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-phenylhexylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 88762885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).