2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid

C16H21N3O5 — CID 119220461

IUPAC2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
SMILESCCCNC(=O)CCC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H21N3O5/c1-2-9-17-13(20)7-8-14(21)19-12-5-3-11(4-6-12)16(24)18-10-15(22)23/h3-6H,2,7-10H2,1H3,(H,17,20)(H,18,24)(H,19,21)(H,22,23)
InChIKeyFJOSKGBPOGBBBI-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.75
Rot. Bonds9

About 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid

2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid (PubChem CID 119220461) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
PubChem CID119220461
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid
SMILESCCCNC(=O)CCC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C16H21N3O5/c1-2-9-17-13(20)7-8-14(21)19-12-5-3-11(4-6-12)16(24)18-10-15(22)23/h3-6H,2,7-10H2,1H3,(H,17,20)(H,18,24)(H,19,21)(H,22,23)
InChIKeyFJOSKGBPOGBBBI-UHFFFAOYSA-N
XLogP0.75
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N,N'-bis[4-(propylcarbamoyl)phenyl]hexanediamide
CID 17219362
N,N'-bis[4-(propylcarbamoyl)phenyl]pentanediamide
CID 17219363
4-(hexanoylamino)-N-propylbenzamide
CID 17218821
2-[[4-[3-(2-methoxyethoxy)propanoylamino]benzoyl]amino]acetic acid
CID 119220498
2-[[4-(3-methylhexanoylamino)benzoyl]amino]acetic acid
CID 119220462
N-ethyl-4-[[2-(propylamino)acetyl]amino]benzamide
CID 54818586
1-N,4-N-bis[4-(propylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 17219360
2-[[2-[(4-acetamidobenzoyl)amino]acetyl]amino]acetic acid
CID 43465277
3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoic acid
CID 55049118
2-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]acetic acid
CID 108796240
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid (CID 119220461) is 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid is CCCNC(=O)CCC(=O)Nc1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid?
The InChIKey is FJOSKGBPOGBBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-2-9-17-13(20)7-8-14(21)19-12-5-3-11(4-6-12)16(24)18-10-15(22)23/h3-6H,2,7-10H2,1H3,(H,17,20)(H,18,24)(H,19,21)(H,22,23).
What are the key properties of 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid?
2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid has a molecular weight of 335.36 g/mol, XLogP of 0.75, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-oxo-4-(propylamino)butanoyl]amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 119220461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).