2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid

C27H43N3O5 — CID 25113731

IUPAC2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C27H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24(31)29-30-26(33)21-25(32)28-23-19-17-16-18-22(23)27(34)35/h16-19H,2-15,20-21H2,1H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)
InChIKeyCVHXCSMENRPNAX-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.73
Rot. Bonds19

About 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid

2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid (PubChem CID 25113731) has the molecular formula C27H43N3O5 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
PubChem CID25113731
Molecular FormulaC27H43N3O5
Molecular Weight489.66 g/mol
Exact Mass489.32
IUPAC Name2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C27H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24(31)29-30-26(33)21-25(32)28-23-19-17-16-18-22(23)27(34)35/h16-19H,2-15,20-21H2,1H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35)
InChIKeyCVHXCSMENRPNAX-UHFFFAOYSA-N
XLogP5.73
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hexacosanoylamino)benzoic acid
CID 123304158
2-(octadec-9-enoylamino)benzoic acid
CID 54292093
2,3-bis(tetradecanoylamino)benzoic acid
CID 154111832
2-hydroxy-3-(nonanoylamino)benzoic acid
CID 104832987
2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
CID 3756720
2-chloro-3-(hexanoylamino)benzoic acid
CID 58066004
4-[[2-(tetradecanoylamino)benzoyl]amino]benzoic acid
CID 155548580
1-(octanoylamino)-3-phenylurea
CID 5130887
2-[(pentanoylamino)carbamoyl]benzoic acid
CID 27378544
2-(5-chloropentanoylamino)benzoic acid
CID 61251047
N-benzyl-2-(heptanoylamino)benzamide
CID 54789241
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid?
The IUPAC name of 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid (CID 25113731) is 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid is CCCCCCCCCCCCCCCCC(=O)NNC(=O)CC(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid?
The InChIKey is CVHXCSMENRPNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-24(31)29-30-26(33)21-25(32)28-23-19-17-16-18-22(23)27(34)35/h16-19H,2-15,20-21H2,1H3,(H,28,32)(H,29,31)(H,30,33)(H,34,35).
What are the key properties of 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid?
2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid has a molecular weight of 489.66 g/mol, XLogP of 5.73, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-heptadecanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid is sourced from PubChem (CID 25113731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).