(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid

C20H22N2O6 — CID 118235883

IUPAC(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H22N2O6/c1-12(23)22-18(11-14-2-6-15(24)7-3-14)20(27)28-16-8-4-13(5-9-16)10-17(21)19(25)26/h2-9,17-18,24H,10-11,21H2,1H3,(H,22,23)(H,25,26)/t17-,18-/m0/s1
InChIKeyJAJHEJCIGYVRTQ-ROUUACIJSA-N
MW386.40 g/mol
LogP1.00
Rot. Bonds8

About (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid

(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid (PubChem CID 118235883) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
PubChem CID118235883
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C20H22N2O6/c1-12(23)22-18(11-14-2-6-15(24)7-3-14)20(27)28-16-8-4-13(5-9-16)10-17(21)19(25)26/h2-9,17-18,24H,10-11,21H2,1H3,(H,22,23)(H,25,26)/t17-,18-/m0/s1
InChIKeyJAJHEJCIGYVRTQ-ROUUACIJSA-N
XLogP1.00
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
(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
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
3-[4-[2-acetamido-3-[[2-acetamido-3-[3-(2-amino-2-carboxyethyl)phenoxy]-3-oxopropyl]disulfanyl]propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 53380840
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methanamine;hydrochloride
CID 70404893
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid (CID 118235883) is (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Oc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid?
The InChIKey is JAJHEJCIGYVRTQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-12(23)22-18(11-14-2-6-15(24)7-3-14)20(27)28-16-8-4-13(5-9-16)10-17(21)19(25)26/h2-9,17-18,24H,10-11,21H2,1H3,(H,22,23)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid?
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid has a molecular weight of 386.40 g/mol, XLogP of 1.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid is sourced from PubChem (CID 118235883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).