(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C15H24N2O11 — CID 10136122

IUPAC(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CNC(=O)CCC(=O)O)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H24N2O11/c1-6(18)17-11-7(19)4-15(27,14(25)26)28-13(11)12(24)8(20)5-16-9(21)2-3-10(22)23/h7-8,11-13,19-20,24,27H,2-5H2,1H3,(H,16,21)(H,17,18)(H,22,23)(H,25,26)/t7-,8+,11+,12+,13?,15-/m0/s1
InChIKeyZMNKKKZCRFISOW-QACGCEILSA-N
MW408.36 g/mol
LogP-3.88
Rot. Bonds9

About (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 10136122) has the molecular formula C15H24N2O11 and a molecular weight of 408.36 g/mol. Its IUPAC name is (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID10136122
Molecular FormulaC15H24N2O11
Molecular Weight408.36 g/mol
Exact Mass408.14
IUPAC Name(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1C([C@H](O)[C@H](O)CNC(=O)CCC(=O)O)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C15H24N2O11/c1-6(18)17-11-7(19)4-15(27,14(25)26)28-13(11)12(24)8(20)5-16-9(21)2-3-10(22)23/h7-8,11-13,19-20,24,27H,2-5H2,1H3,(H,16,21)(H,17,18)(H,22,23)(H,25,26)/t7-,8+,11+,12+,13?,15-/m0/s1
InChIKeyZMNKKKZCRFISOW-QACGCEILSA-N
XLogP-3.88
TPSA222.95 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.36
LogP ≤ 5-3.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 10136122) is (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)CNC(=O)CCC(=O)O)O[C@](O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is ZMNKKKZCRFISOW-QACGCEILSA-N. The full InChI is InChI=1S/C15H24N2O11/c1-6(18)17-11-7(19)4-15(27,14(25)26)28-13(11)12(24)8(20)5-16-9(21)2-3-10(22)23/h7-8,11-13,19-20,24,27H,2-5H2,1H3,(H,16,21)(H,17,18)(H,22,23)(H,25,26)/t7-,8+,11+,12+,13?,15-/m0/s1.
What are the key properties of (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 408.36 g/mol, XLogP of -3.88, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-acetamido-6-[(1R,2R)-3-(3-carboxypropanoylamino)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10136122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).