(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid

C12H17NO8S2 — CID 54431451

IUPAC(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(CS(=O)(=O)O)CS(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H17NO8S2/c13-11(12(14)15)5-8-1-3-9(4-2-8)10(6-22(16,17)18)7-23(19,20)21/h1-4,10-11H,5-7,13H2,(H,14,15)(H,16,17,18)(H,19,20,21)/t11-/m0/s1
InChIKeyWHTLHJDTBYXNGM-NSHDSACASA-N
MW367.40 g/mol
LogP-0.50
Rot. Bonds8

About (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid (PubChem CID 54431451) has the molecular formula C12H17NO8S2 and a molecular weight of 367.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
PubChem CID54431451
Molecular FormulaC12H17NO8S2
Molecular Weight367.40 g/mol
Exact Mass367.04
IUPAC Name(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(C(CS(=O)(=O)O)CS(=O)(=O)O)cc1)C(=O)O
InChIInChI=1S/C12H17NO8S2/c13-11(12(14)15)5-8-1-3-9(4-2-8)10(6-22(16,17)18)7-23(19,20)21/h1-4,10-11H,5-7,13H2,(H,14,15)(H,16,17,18)(H,19,20,21)/t11-/m0/s1
InChIKeyWHTLHJDTBYXNGM-NSHDSACASA-N
XLogP-0.50
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-0.50
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

(2S)-2-amino-3-[4-(diphosphonomethyl)phenyl]propanoic acid
CID 101096642
2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfuric acid;hydrofluoride
CID 175411627
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-amino-3-sulfopropanoic acid
CID 175207309
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-[4-[bromo(phosphono)methyl]phenyl]propanoic acid
CID 52947425
2-amino-3-[4-(1-sulfoethenyl)phenyl]propanoic acid
CID 46185415
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-[4-(1-phosphonoethyl)phenyl]propanoic acid;hydrochloride
CID 19776350
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid (CID 54431451) is (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid is N[C@@H](Cc1ccc(C(CS(=O)(=O)O)CS(=O)(=O)O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid?
The InChIKey is WHTLHJDTBYXNGM-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO8S2/c13-11(12(14)15)5-8-1-3-9(4-2-8)10(6-22(16,17)18)7-23(19,20)21/h1-4,10-11H,5-7,13H2,(H,14,15)(H,16,17,18)(H,19,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid has a molecular weight of 367.40 g/mol, XLogP of -0.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 54431451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).