2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid

C11H19NO8 — CID 175402972

IUPAC2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid
SMILESC[C@@H]1OC(NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H19NO8/c1-4-7(15)8(16)9(17)10(20-4)12-5(11(18)19)2-3-6(13)14/h4-5,7-10,12,15-17H,2-3H2,1H3,(H,13,14)(H,18,19)/t4-,5?,7+,8+,9-,10?/m0/s1
InChIKeyCOASJJZNQHTCHN-RPARBXQVSA-N
MW293.27 g/mol
LogP-2.28
Rot. Bonds6

About 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid

2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid (PubChem CID 175402972) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid
PubChem CID175402972
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid
SMILESC[C@@H]1OC(NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H19NO8/c1-4-7(15)8(16)9(17)10(20-4)12-5(11(18)19)2-3-6(13)14/h4-5,7-10,12,15-17H,2-3H2,1H3,(H,13,14)(H,18,19)/t4-,5?,7+,8+,9-,10?/m0/s1
InChIKeyCOASJJZNQHTCHN-RPARBXQVSA-N
XLogP-2.28
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.27
LogP ≤ 5-2.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid?
The IUPAC name of 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid (CID 175402972) is 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid is C[C@@H]1OC(NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid?
The InChIKey is COASJJZNQHTCHN-RPARBXQVSA-N. The full InChI is InChI=1S/C11H19NO8/c1-4-7(15)8(16)9(17)10(20-4)12-5(11(18)19)2-3-6(13)14/h4-5,7-10,12,15-17H,2-3H2,1H3,(H,13,14)(H,18,19)/t4-,5?,7+,8+,9-,10?/m0/s1.
What are the key properties of 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid?
2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid has a molecular weight of 293.27 g/mol, XLogP of -2.28, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid is sourced from PubChem (CID 175402972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).