3-[ethyl-(3-iodobenzoyl)amino]butanoic acid

C13H16INO3 — CID 62821910

IUPAC3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cccc(I)c1)C(C)CC(=O)O
InChIInChI=1S/C13H16INO3/c1-3-15(9(2)7-12(16)17)13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)
InChIKeyGYUZPCKVCQRWDE-UHFFFAOYSA-N
MW361.18 g/mol
LogP2.62
Rot. Bonds5

About 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid

3-[ethyl-(3-iodobenzoyl)amino]butanoic acid (PubChem CID 62821910) has the molecular formula C13H16INO3 and a molecular weight of 361.18 g/mol. Its IUPAC name is 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
PubChem CID62821910
Molecular FormulaC13H16INO3
Molecular Weight361.18 g/mol
Exact Mass361.02
IUPAC Name3-[ethyl-(3-iodobenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cccc(I)c1)C(C)CC(=O)O
InChIInChI=1S/C13H16INO3/c1-3-15(9(2)7-12(16)17)13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,16,17)
InChIKeyGYUZPCKVCQRWDE-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.18
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-(3-fluorobenzoyl)amino]butanoic acid
CID 62821196
3-[ethyl-(1-methyl-2-oxopyridine-4-carbonyl)amino]butanoic acid
CID 55123665
N-ethyl-3-iodo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 55593336
3-[ethyl-(4-ethylbenzoyl)amino]butanoic acid
CID 62821555
3-[(2,3-dimethylbenzoyl)-ethylamino]butanoic acid
CID 62820337
3-[(4-chloro-3-fluorobenzoyl)-ethylamino]butanoic acid
CID 114025721
3-[ethyl-(2-hydroxybenzoyl)amino]butanoic acid
CID 62821545
3-iodo-N,N-bis(3-methylbutyl)benzamide
CID 60653047
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
3-[ethyl-(2-hydroxy-3-methylbenzoyl)amino]butanoic acid
CID 62821574
1-(3-iodophenyl)-3-methylbutan-1-one
CID 114962386
N-[1-(diethylamino)-1-oxopropan-2-yl]-3-iodobenzamide
CID 54938221

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid (CID 62821910) is 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid is CCN(C(=O)c1cccc(I)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid?
The InChIKey is GYUZPCKVCQRWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO3/c1-3-15(9(2)7-12(16)17)13(18)10-5-4-6-11(14)8-10/h4-6,8-9H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid?
3-[ethyl-(3-iodobenzoyl)amino]butanoic acid has a molecular weight of 361.18 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-iodobenzoyl)amino]butanoic acid is sourced from PubChem (CID 62821910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).