4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid

C18H26N2O4 — CID 82033642

IUPAC4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
SMILESCCC(CC)C(=O)NCc1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-3-14(4-2)17(23)20-12-13-7-9-15(10-8-13)18(24)19-11-5-6-16(21)22/h7-10,14H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyKIUUONSCRVBLHP-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.33
Rot. Bonds10

About 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid

4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid (PubChem CID 82033642) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
PubChem CID82033642
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid
SMILESCCC(CC)C(=O)NCc1ccc(C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C18H26N2O4/c1-3-14(4-2)17(23)20-12-13-7-9-15(10-8-13)18(24)19-11-5-6-16(21)22/h7-10,14H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22)
InChIKeyKIUUONSCRVBLHP-UHFFFAOYSA-N
XLogP2.33
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
CID 39186918
4-[4-[(2-ethylbutanoylamino)methyl]phenoxy]butanoic acid
CID 119247314
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 43239271
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
4-[[4-(diethylcarbamoyl)benzoyl]amino]butanoic acid
CID 119352901
4-[(4-hexanoylbenzoyl)amino]butanoic acid
CID 174552698
5-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 62033572
5-[(4-acetylbenzoyl)amino]pentanoic acid
CID 119234275
7-[[4-(dimethylcarbamoyl)benzoyl]amino]heptanoic acid
CID 119350798
4-[[4-(1-hydroxypentan-2-yl)benzoyl]amino]butanoic acid
CID 174567047

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid (CID 82033642) is 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid is CCC(CC)C(=O)NCc1ccc(C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
The InChIKey is KIUUONSCRVBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-3-14(4-2)17(23)20-12-13-7-9-15(10-8-13)18(24)19-11-5-6-16(21)22/h7-10,14H,3-6,11-12H2,1-2H3,(H,19,24)(H,20,23)(H,21,22).
What are the key properties of 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid?
4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-ethylbutanoylamino)methyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 82033642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).