methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate

C21H36N4O11 — CID 5487289

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C21H36N4O11/c1-8(18(31)23-9(2)20(33)34-6)22-19(32)14(24-11(4)27)10(3)35-21-15(25-12(5)28)17(30)16(29)13(7-26)36-21/h8-10,13-17,21,26,29-30H,7H2,1-6H3,(H,22,32)(H,23,31)(H,24,27)(H,25,28)/t8-,9-,10+,13+,14-,15+,16-,17+,21-/m0/s1
InChIKeyQFTWCPDZXGYNJL-FZKFWNPXSA-N
MW520.54 g/mol
LogP-3.98
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate (PubChem CID 5487289) has the molecular formula C21H36N4O11 and a molecular weight of 520.54 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate
PubChem CID5487289
Molecular FormulaC21H36N4O11
Molecular Weight520.54 g/mol
Exact Mass520.24
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C21H36N4O11/c1-8(18(31)23-9(2)20(33)34-6)22-19(32)14(24-11(4)27)10(3)35-21-15(25-12(5)28)17(30)16(29)13(7-26)36-21/h8-10,13-17,21,26,29-30H,7H2,1-6H3,(H,22,32)(H,23,31)(H,24,27)(H,25,28)/t8-,9-,10+,13+,14-,15+,16-,17+,21-/m0/s1
InChIKeyQFTWCPDZXGYNJL-FZKFWNPXSA-N
XLogP-3.98
TPSA221.85 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 5-3.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S)-2-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid
CID 11549929
(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 101084997
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240
N-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methyl-4-oxopentan-2-yl)oxyoxan-3-yl]acetamide
CID 59751648
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7573802
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659071
N-[(2S,3S,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-propan-2-yloxyoxan-3-yl]acetamide
CID 7659073
(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 14629230
CID 59237810
CID 59237810
N-[(2R,3R,4R,5R,6R)-2-[(2R,3S)-3-acetamido-1,4-dihydroxybutan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70247867
N-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxy(213C)oxan-3-yl]acetamide
CID 11687336
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 70905078

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate (CID 5487289) is methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is QFTWCPDZXGYNJL-FZKFWNPXSA-N. The full InChI is InChI=1S/C21H36N4O11/c1-8(18(31)23-9(2)20(33)34-6)22-19(32)14(24-11(4)27)10(3)35-21-15(25-12(5)28)17(30)16(29)13(7-26)36-21/h8-10,13-17,21,26,29-30H,7H2,1-6H3,(H,22,32)(H,23,31)(H,24,27)(H,25,28)/t8-,9-,10+,13+,14-,15+,16-,17+,21-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 520.54 g/mol, XLogP of -3.98, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 5487289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).