2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine

C13H22N2O6S — CID 174666785

IUPAC2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
SMILESCCCCN.NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C9H11NO6S.C4H11N/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;1-2-3-4-5/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);2-5H2,1H3
InChIKeyMBPXFVJZAXKDNR-UHFFFAOYSA-N
MW334.39 g/mol
LogP0.57
Rot. Bonds7

About 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine

2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine (PubChem CID 174666785) has the molecular formula C13H22N2O6S and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine.

Molecular Properties

Compound Name2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
PubChem CID174666785
Molecular FormulaC13H22N2O6S
Molecular Weight334.39 g/mol
Exact Mass334.12
IUPAC Name2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
SMILESCCCCN.NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C9H11NO6S.C4H11N/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;1-2-3-4-5/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);2-5H2,1H3
InChIKeyMBPXFVJZAXKDNR-UHFFFAOYSA-N
XLogP0.57
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
CID 90477918
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
CID 118391030
(2R)-2-amino-3-[4-[(2S)-2,6-diaminohexanoyl]oxyphenyl]propanoic acid
CID 91045308
2-amino-3-(4-heptylphenyl)propanoic acid
CID 170879327
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
(2S)-2-amino-3-(4-hydroxyphenyl)-N-pentylpropanamide;4-[[3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]amino]-4-oxobutanoic acid;methane;4-oxo-4-[[1-oxo-1-(pentylamino)-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid;hydrochloride
CID 160898764
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine?
The IUPAC name of 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine (CID 174666785) is 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine.
What is the SMILES notation for 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine?
The canonical SMILES for 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine is CCCCN.NC(Cc1ccc(OS(=O)(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine?
The InChIKey is MBPXFVJZAXKDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S.C4H11N/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15;1-2-3-4-5/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15);2-5H2,1H3.
What are the key properties of 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine?
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine has a molecular weight of 334.39 g/mol, XLogP of 0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine is sourced from PubChem (CID 174666785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).