(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid

C22H27NO10S2 — CID 118391030

IUPAC(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc(OS(=O)(=O)CCCS(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C22H27NO10S2/c1-15(21(24)25)13-16-3-7-18(8-4-16)32-34(28,29)11-2-12-35(30,31)33-19-9-5-17(6-10-19)14-20(23)22(26)27/h3-10,15,20H,2,11-14,23H2,1H3,(H,24,25)(H,26,27)/t15-,20-/m0/s1
InChIKeyPYGWDFXXYFVHHY-YWZLYKJASA-N
MW529.59 g/mol
LogP1.41
Rot. Bonds14

About (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid

(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid (PubChem CID 118391030) has the molecular formula C22H27NO10S2 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
PubChem CID118391030
Molecular FormulaC22H27NO10S2
Molecular Weight529.59 g/mol
Exact Mass529.11
IUPAC Name(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
SMILESC[C@@H](Cc1ccc(OS(=O)(=O)CCCS(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C22H27NO10S2/c1-15(21(24)25)13-16-3-7-18(8-4-16)32-34(28,29)11-2-12-35(30,31)33-19-9-5-17(6-10-19)14-20(23)22(26)27/h3-10,15,20H,2,11-14,23H2,1H3,(H,24,25)(H,26,27)/t15-,20-/m0/s1
InChIKeyPYGWDFXXYFVHHY-YWZLYKJASA-N
XLogP1.41
TPSA187.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.59
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
2-(butylsulfonylamino)-3-(4-butylsulfonyloxyphenyl)propanoic acid
CID 138111077
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
(2R)-3-(4-butylsulfonyloxyphenyl)-2-(oxaloamino)propanoic acid
CID 45376645
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
CID 163973017
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid (CID 118391030) is (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid is C[C@@H](Cc1ccc(OS(=O)(=O)CCCS(=O)(=O)Oc2ccc(C[C@H](N)C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid?
The InChIKey is PYGWDFXXYFVHHY-YWZLYKJASA-N. The full InChI is InChI=1S/C22H27NO10S2/c1-15(21(24)25)13-16-3-7-18(8-4-16)32-34(28,29)11-2-12-35(30,31)33-19-9-5-17(6-10-19)14-20(23)22(26)27/h3-10,15,20H,2,11-14,23H2,1H3,(H,24,25)(H,26,27)/t15-,20-/m0/s1.
What are the key properties of (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid?
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid has a molecular weight of 529.59 g/mol, XLogP of 1.41, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 118391030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).