2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid

C23H29N7O8S2 — CID 23425395

IUPAC2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid
SMILESCn1cnc(CC(N)C(=O)O)c1Sc1c(CC(N)C(=O)O)cc(O)c(O)c1Sc1c(CC(N)C(=O)O)ncn1C
InChIInChI=1S/C23H29N7O8S2/c1-29-7-27-13(5-11(25)22(35)36)19(29)39-17-9(3-10(24)21(33)34)4-15(31)16(32)18(17)40-20-14(28-8-30(20)2)6-12(26)23(37)38/h4,7-8,10-12,31-32H,3,5-6,24-26H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyMIRDGRFYERXKGV-UHFFFAOYSA-N
MW595.66 g/mol
LogP-0.27
Rot. Bonds13

About 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid

2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid (PubChem CID 23425395) has the molecular formula C23H29N7O8S2 and a molecular weight of 595.66 g/mol. Its IUPAC name is 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid
PubChem CID23425395
Molecular FormulaC23H29N7O8S2
Molecular Weight595.66 g/mol
Exact Mass595.15
IUPAC Name2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid
SMILESCn1cnc(CC(N)C(=O)O)c1Sc1c(CC(N)C(=O)O)cc(O)c(O)c1Sc1c(CC(N)C(=O)O)ncn1C
InChIInChI=1S/C23H29N7O8S2/c1-29-7-27-13(5-11(25)22(35)36)19(29)39-17-9(3-10(24)21(33)34)4-15(31)16(32)18(17)40-20-14(28-8-30(20)2)6-12(26)23(37)38/h4,7-8,10-12,31-32H,3,5-6,24-26H2,1-2H3,(H,33,34)(H,35,36)(H,37,38)
InChIKeyMIRDGRFYERXKGV-UHFFFAOYSA-N
XLogP-0.27
TPSA266.06 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 5-0.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid (CID 23425395) is 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid is Cn1cnc(CC(N)C(=O)O)c1Sc1c(CC(N)C(=O)O)cc(O)c(O)c1Sc1c(CC(N)C(=O)O)ncn1C.
What is the InChIKey of 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid?
The InChIKey is MIRDGRFYERXKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O8S2/c1-29-7-27-13(5-11(25)22(35)36)19(29)39-17-9(3-10(24)21(33)34)4-15(31)16(32)18(17)40-20-14(28-8-30(20)2)6-12(26)23(37)38/h4,7-8,10-12,31-32H,3,5-6,24-26H2,1-2H3,(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid?
2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid has a molecular weight of 595.66 g/mol, XLogP of -0.27, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,3-bis[[5-(2-amino-2-carboxyethyl)-3-methylimidazol-4-yl]sulfanyl]-4,5-dihydroxyphenyl]propanoic acid is sourced from PubChem (CID 23425395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).