methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate

C18H19NO5 — CID 118161282

IUPACmethyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CC#CCCO)cc1)C(C)O
InChIInChI=1S/C18H19NO5/c1-13(21)16(18(23)24-2)19-17(22)15-10-8-14(9-11-15)7-5-3-4-6-12-20/h8-11,13,16,20-21H,6,12H2,1-2H3,(H,19,22)
InChIKeyBBKOMYPSQSWPHF-UHFFFAOYSA-N
MW329.35 g/mol
LogP0.08
Rot. Bonds5

About methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate

methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate (PubChem CID 118161282) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
PubChem CID118161282
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(C#CC#CCCO)cc1)C(C)O
InChIInChI=1S/C18H19NO5/c1-13(21)16(18(23)24-2)19-17(22)15-10-8-14(9-11-15)7-5-3-4-6-12-20/h8-11,13,16,20-21H,6,12H2,1-2H3,(H,19,22)
InChIKeyBBKOMYPSQSWPHF-UHFFFAOYSA-N
XLogP0.08
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate 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

methyl (2R,3R)-2-[[4-[2-(4-aminophenyl)ethynyl]benzoyl]amino]-3-hydroxybutanoate
CID 130347727
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
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
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid
CID 118161163
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
tert-butyl 7-[5-[4-[4-[[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]carbamoyl]phenyl]buta-1,3-diynyl]furan-2-yl]heptanoate
CID 158236198
ethyl (2S,3R)-2-[(4-ethynylbenzoyl)amino]-3-hydroxybutanoate
CID 141377417
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
methyl 2-[[4-(4-hydroxybut-1-ynyl)benzoyl]amino]-2-(3-methoxythietan-3-yl)acetate
CID 145425329

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate?
The IUPAC name of methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate (CID 118161282) is methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate is COC(=O)C(NC(=O)c1ccc(C#CC#CCCO)cc1)C(C)O.
What is the InChIKey of methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate?
The InChIKey is BBKOMYPSQSWPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-13(21)16(18(23)24-2)19-17(22)15-10-8-14(9-11-15)7-5-3-4-6-12-20/h8-11,13,16,20-21H,6,12H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate?
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate has a molecular weight of 329.35 g/mol, XLogP of 0.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate is sourced from PubChem (CID 118161282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).