(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid

C16H22N2O9 — CID 54330588

IUPAC(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
SMILESNc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C16H22N2O9/c17-7(15(24)25)4-8(20)6-2-1-3-9(11(6)18)26-16-14(23)13(22)12(21)10(5-19)27-16/h1-3,7,10,12-14,16,19,21-23H,4-5,17-18H2,(H,24,25)/t7-,10+,12+,13-,14+,16?/m0/s1
InChIKeySYBDIVKHFDAAJV-GXQUDGOASA-N
MW386.36 g/mol
LogP-2.57
Rot. Bonds7

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

(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid (PubChem CID 54330588) has the molecular formula C16H22N2O9 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
PubChem CID54330588
Molecular FormulaC16H22N2O9
Molecular Weight386.36 g/mol
Exact Mass386.13
IUPAC Name(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
SMILESNc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C16H22N2O9/c17-7(15(24)25)4-8(20)6-2-1-3-9(11(6)18)26-16-14(23)13(22)12(21)10(5-19)27-16/h1-3,7,10,12-14,16,19,21-23H,4-5,17-18H2,(H,24,25)/t7-,10+,12+,13-,14+,16?/m0/s1
InChIKeySYBDIVKHFDAAJV-GXQUDGOASA-N
XLogP-2.57
TPSA205.79 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.36
LogP ≤ 5-2.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid (CID 54330588) is (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid is Nc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
The InChIKey is SYBDIVKHFDAAJV-GXQUDGOASA-N. The full InChI is InChI=1S/C16H22N2O9/c17-7(15(24)25)4-8(20)6-2-1-3-9(11(6)18)26-16-14(23)13(22)12(21)10(5-19)27-16/h1-3,7,10,12-14,16,19,21-23H,4-5,17-18H2,(H,24,25)/t7-,10+,12+,13-,14+,16?/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
(2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid has a molecular weight of 386.36 g/mol, XLogP of -2.57, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 54330588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).