4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate

C36H40N2O11 — CID 162151722

IUPAC4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#C[C@H](C)O)cc1)[C@@H](C)O.C[C@H](O)C#CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO5.C13H10O3.C5H11NO3/c1-12(20)6-4-5-7-14-8-10-15(11-9-14)17(22)19-16(13(2)21)18(23)24-3;1-10(14)4-2-3-5-11-6-8-12(9-7-11)13(15)16;1-3(7)4(6)5(8)9-2/h8-13,16,20-21H,1-3H3,(H,19,22);6-10,14H,1H3,(H,15,16);3-4,7H,6H2,1-2H3/t12-,13+,16-;10-;3-,4+/m001/s1
InChIKeyZLHMJDPSCDGGHQ-QOYCTSKWSA-N
MW676.72 g/mol
LogP0.06
Rot. Bonds7

About 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate

4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate (PubChem CID 162151722) has the molecular formula C36H40N2O11 and a molecular weight of 676.72 g/mol. Its IUPAC name is 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate.

Molecular Properties

Compound Name4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
PubChem CID162151722
Molecular FormulaC36H40N2O11
Molecular Weight676.72 g/mol
Exact Mass676.26
IUPAC Name4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate
SMILESCOC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#C[C@H](C)O)cc1)[C@@H](C)O.C[C@H](O)C#CC#Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19NO5.C13H10O3.C5H11NO3/c1-12(20)6-4-5-7-14-8-10-15(11-9-14)17(22)19-16(13(2)21)18(23)24-3;1-10(14)4-2-3-5-11-6-8-12(9-7-11)13(15)16;1-3(7)4(6)5(8)9-2/h8-13,16,20-21H,1-3H3,(H,19,22);6-10,14H,1H3,(H,15,16);3-4,7H,6H2,1-2H3/t12-,13+,16-;10-;3-,4+/m001/s1
InChIKeyZLHMJDPSCDGGHQ-QOYCTSKWSA-N
XLogP0.06
TPSA225.94 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 50.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzamide;hydroxylamine;methyl (2S)-3-amino-2-[[4-[(5R)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 161211945
4-(2-bromoethynyl)benzoic acid;methyl (2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S,3R)-2-[[4-(2-bromoethynyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158490124
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzamide;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(E)-4-pyridin-4-ylbut-3-en-1-ynyl]benzoyl]amino]butanoate;4-(4-pyridin-4-ylbut-1-ynyl)benzoic acid
CID 157388988
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
4-(benzimidazol-1-ylmethyl)benzoic acid;methyl 2-amino-3-hydroxybutanoate;methyl 2-[[4-(benzimidazol-1-ylmethyl)benzoyl]amino]-3-hydroxybutanoate
CID 158681061
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
methyl 3-(methylideneamino)-2-[[4-(2-phenylethynyl)benzoyl]amino]butanoate
CID 163704189
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526

Frequently Asked Questions

What is the IUPAC name of 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate?
The IUPAC name of 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate (CID 162151722) is 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate.
What is the SMILES notation for 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate?
The canonical SMILES for 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate is COC(=O)[C@@H](N)[C@@H](C)O.COC(=O)[C@@H](NC(=O)c1ccc(C#CC#C[C@H](C)O)cc1)[C@@H](C)O.C[C@H](O)C#CC#Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate?
The InChIKey is ZLHMJDPSCDGGHQ-QOYCTSKWSA-N. The full InChI is InChI=1S/C18H19NO5.C13H10O3.C5H11NO3/c1-12(20)6-4-5-7-14-8-10-15(11-9-14)17(22)19-16(13(2)21)18(23)24-3;1-10(14)4-2-3-5-11-6-8-12(9-7-11)13(15)16;1-3(7)4(6)5(8)9-2/h8-13,16,20-21H,1-3H3,(H,19,22);6-10,14H,1H3,(H,15,16);3-4,7H,6H2,1-2H3/t12-,13+,16-;10-;3-,4+/m001/s1.
What are the key properties of 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate?
4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate has a molecular weight of 676.72 g/mol, XLogP of 0.06, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoic acid;methyl (2S,3R)-2-amino-3-hydroxybutanoate;methyl (2S,3R)-3-hydroxy-2-[[4-[(5S)-5-hydroxyhexa-1,3-diynyl]benzoyl]amino]butanoate is sourced from PubChem (CID 162151722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).