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

C12H17NO9S2 — CID 56993310

IUPAC(2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1C(CS(=O)(=O)O)CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C12H17NO9S2/c13-11(12(15)16)3-7-1-2-9(14)4-10(7)8(5-23(17,18)19)6-24(20,21)22/h1-2,4,8,11,14H,3,5-6,13H2,(H,15,16)(H,17,18,19)(H,20,21,22)/t11-/m0/s1
InChIKeySYKROQGZDQGVLS-NSHDSACASA-N
MW383.40 g/mol
LogP-0.79
Rot. Bonds8

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

(2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid (PubChem CID 56993310) has the molecular formula C12H17NO9S2 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid
PubChem CID56993310
Molecular FormulaC12H17NO9S2
Molecular Weight383.40 g/mol
Exact Mass383.03
IUPAC Name(2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)cc1C(CS(=O)(=O)O)CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C12H17NO9S2/c13-11(12(15)16)3-7-1-2-9(14)4-10(7)8(5-23(17,18)19)6-24(20,21)22/h1-2,4,8,11,14H,3,5-6,13H2,(H,15,16)(H,17,18,19)(H,20,21,22)/t11-/m0/s1
InChIKeySYKROQGZDQGVLS-NSHDSACASA-N
XLogP-0.79
TPSA192.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
(2S)-2-amino-3-(4-hydroxy-2-phosphonophenyl)propanoic acid
CID 57008274
(2S)-2-amino-3-[4-hydroxy-2-(4-hydroxyphenyl)phenyl]propanoic acid
CID 152754952
(2S)-2-amino-3-[4-(1,3-disulfopropan-2-yl)phenyl]propanoic acid
CID 54431451
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
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
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid (CID 56993310) is (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid is N[C@@H](Cc1ccc(O)cc1C(CS(=O)(=O)O)CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid?
The InChIKey is SYKROQGZDQGVLS-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO9S2/c13-11(12(15)16)3-7-1-2-9(14)4-10(7)8(5-23(17,18)19)6-24(20,21)22/h1-2,4,8,11,14H,3,5-6,13H2,(H,15,16)(H,17,18,19)(H,20,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid?
(2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid has a molecular weight of 383.40 g/mol, XLogP of -0.79, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(1,3-disulfopropan-2-yl)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 56993310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).