(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid

C14H23NO11 — CID 175724480

IUPAC(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)COC(=O)C(C)O)OC1(O)C(=O)O
InChIInChI=1S/C14H23NO11/c1-4(16)7-10(20)8(15)11(26-14(7,24)13(22)23)9(19)6(18)3-25-12(21)5(2)17/h5-11,17-20,24H,3,15H2,1-2H3,(H,22,23)/t5?,6-,7?,8-,9-,10+,11-,14?/m1/s1
InChIKeyHQFMRFNZRRQSCF-HKHWDSADSA-N
MW381.33 g/mol
LogP-4.30
Rot. Bonds7

About (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid

(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 175724480) has the molecular formula C14H23NO11 and a molecular weight of 381.33 g/mol. Its IUPAC name is (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID175724480
Molecular FormulaC14H23NO11
Molecular Weight381.33 g/mol
Exact Mass381.13
IUPAC Name(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)COC(=O)C(C)O)OC1(O)C(=O)O
InChIInChI=1S/C14H23NO11/c1-4(16)7-10(20)8(15)11(26-14(7,24)13(22)23)9(19)6(18)3-25-12(21)5(2)17/h5-11,17-20,24H,3,15H2,1-2H3,(H,22,23)/t5?,6-,7?,8-,9-,10+,11-,14?/m1/s1
InChIKeyHQFMRFNZRRQSCF-HKHWDSADSA-N
XLogP-4.30
TPSA217.07 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500381.33
LogP ≤ 5-4.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Related Compounds

(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 151039810
(4S,5R,6R)-5-amino-3-[2-[ethyl(hexadecanoyl)amino]acetyl]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 141019037
(4R,5R,6R)-3-acetyl-5-amino-6-[(1S,2R)-1,3-dihydroxy-2-(2-hydroxypropanoyloxy)propyl]-2,3,4-trihydroxyoxane-2-carboxylic acid
CID 175724543
methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 141373871
(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175588449
(2R,3R,4S)-3-acetamido-2-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163076661
(5R)-5-amino-6-[(1R,2R)-1,2-dihydroxybutyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 121291182
(5R)-5-amino-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 121291183
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
(2R,4S,5R,6R)-5-acetamido-3-(1-aminopropyl)-2,4-dihydroxy-6-[(2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 139783846

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 175724480) is (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)C1[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)COC(=O)C(C)O)OC1(O)C(=O)O.
What is the InChIKey of (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is HQFMRFNZRRQSCF-HKHWDSADSA-N. The full InChI is InChI=1S/C14H23NO11/c1-4(16)7-10(20)8(15)11(26-14(7,24)13(22)23)9(19)6(18)3-25-12(21)5(2)17/h5-11,17-20,24H,3,15H2,1-2H3,(H,22,23)/t5?,6-,7?,8-,9-,10+,11-,14?/m1/s1.
What are the key properties of (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 381.33 g/mol, XLogP of -4.30, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 175724480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).