2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid

C19H21NO5 — CID 118161163

IUPAC2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(C#CC#CCC(O)CO)cc1)C(=O)O
InChIInChI=1S/C19H21NO5/c1-13(2)17(19(24)25)20-18(23)15-10-8-14(9-11-15)6-4-3-5-7-16(22)12-21/h8-11,13,16-17,21-22H,7,12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQXTDVKCQGOBABI-UHFFFAOYSA-N
MW343.38 g/mol
LogP0.62
Rot. Bonds6

About 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid

2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid (PubChem CID 118161163) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid
PubChem CID118161163
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(C#CC#CCC(O)CO)cc1)C(=O)O
InChIInChI=1S/C19H21NO5/c1-13(2)17(19(24)25)20-18(23)15-10-8-14(9-11-15)6-4-3-5-7-16(22)12-21/h8-11,13,16-17,21-22H,7,12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyQXTDVKCQGOBABI-UHFFFAOYSA-N
XLogP0.62
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-[[4-[4-(4-aminophenyl)buta-1,3-diynyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 87084915
methyl 3-hydroxy-2-[[4-(6-hydroxyhexa-1,3-diynyl)benzoyl]amino]butanoate
CID 118161282
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-[4-(hydroxymethyl)phenyl]buta-1,3-diynyl]benzamide
CID 158152526
4-[4-(4-aminophenyl)buta-1,3-diynyl]-N-[(4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58342844
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
(2S)-2-[(4-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 61137378
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
4-[4-(4-butylphenyl)buta-1,3-diynyl]-N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]benzamide
CID 58343429
4-[4-[4-(ethylaminomethyl)phenyl]buta-1,3-diynyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide
CID 59698197
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(trifluoromethyl)phenyl]buta-1,3-diynyl]benzamide
CID 59417401
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
(2R)-2-[[4-[[ethyl(propyl)amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 119368577

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid (CID 118161163) is 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(C#CC#CCC(O)CO)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is QXTDVKCQGOBABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13(2)17(19(24)25)20-18(23)15-10-8-14(9-11-15)6-4-3-5-7-16(22)12-21/h8-11,13,16-17,21-22H,7,12H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid?
2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 343.38 g/mol, XLogP of 0.62, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,7-dihydroxyhepta-1,3-diynyl)benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 118161163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).