(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid

C17H24N2O9 — CID 70451799

IUPAC(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H24N2O9/c18-10(5-6-12(21)22)16(26)19-8-1-3-9(4-2-8)27-17-15(25)14(24)13(23)11(7-20)28-17/h1-4,10-11,13-15,17,20,23-25H,5-7,18H2,(H,19,26)(H,21,22)/t10-,11+,13+,14-,15+,17-/m0/s1
InChIKeyNGJDTKREFCABFB-CJBGRTLWSA-N
MW400.38 g/mol
LogP-2.00
Rot. Bonds8

About (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid

(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid (PubChem CID 70451799) has the molecular formula C17H24N2O9 and a molecular weight of 400.38 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
PubChem CID70451799
Molecular FormulaC17H24N2O9
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H24N2O9/c18-10(5-6-12(21)22)16(26)19-8-1-3-9(4-2-8)27-17-15(25)14(24)13(23)11(7-20)28-17/h1-4,10-11,13-15,17,20,23-25H,5-7,18H2,(H,19,26)(H,21,22)/t10-,11+,13+,14-,15+,17-/m0/s1
InChIKeyNGJDTKREFCABFB-CJBGRTLWSA-N
XLogP-2.00
TPSA191.80 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 5-2.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid with MolForge

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Related Compounds

N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
4-[[(2R,4S,5S,6R)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-oxobutanoic acid
CID 58061975
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 53463319
2-amino-N-[4-[15-[4-(2-aminopropanoylamino)phenyl]-10,20-bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
CID 135466972
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
5-(4-acetamidoanilino)-4-amino-5-oxopentanoic acid
CID 64895797

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid (CID 70451799) is (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid is N[C@@H](CCC(=O)O)C(=O)Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid?
The InChIKey is NGJDTKREFCABFB-CJBGRTLWSA-N. The full InChI is InChI=1S/C17H24N2O9/c18-10(5-6-12(21)22)16(26)19-8-1-3-9(4-2-8)27-17-15(25)14(24)13(23)11(7-20)28-17/h1-4,10-11,13-15,17,20,23-25H,5-7,18H2,(H,19,26)(H,21,22)/t10-,11+,13+,14-,15+,17-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid?
(4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid has a molecular weight of 400.38 g/mol, XLogP of -2.00, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]pentanoic acid is sourced from PubChem (CID 70451799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).