N-Acetyllactosamine

C14H25NO11 — CID 439271

IUPACN-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChIInChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyKFEUJDWYNGMDBV-LODBTCKLSA-N
MW383.35 g/mol
LogP-4.70
Rot. Bonds5

About N-Acetyllactosamine

N-Acetyllactosamine (PubChem CID 439271) has the molecular formula C14H25NO11 and a molecular weight of 383.35 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-Acetyllactosamine
PubChem CID439271
Molecular FormulaC14H25NO11
Molecular Weight383.35 g/mol
Exact Mass383.14
IUPAC NameN-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChIInChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1
InChIKeyKFEUJDWYNGMDBV-LODBTCKLSA-N
XLogP-4.70
TPSA198.00 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity480

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500383.35
LogP ≤ 5-4.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-Acetyllactosamine?
The IUPAC name of N-Acetyllactosamine (CID 439271) is N-[(2R,3R,4R,5S,6R)-2,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-Acetyllactosamine?
The canonical SMILES for N-Acetyllactosamine is CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O.
What is the InChIKey of N-Acetyllactosamine?
The InChIKey is KFEUJDWYNGMDBV-LODBTCKLSA-N. The full InChI is InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8+,9-,10+,11-,12-,13-,14+/m1/s1.
What are the key properties of N-Acetyllactosamine?
N-Acetyllactosamine has a molecular weight of 383.35 g/mol, XLogP of -4.70, 5 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-Acetyllactosamine is sourced from PubChem (CID 439271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).