3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid

C14H18INO3 — CID 119207059

IUPAC3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1I
InChIInChI=1S/C14H18INO3/c1-9(2)16(7-6-13(17)18)14(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyAUEDYYFYOZETLA-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.92
Rot. Bonds5

About 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid

3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 119207059) has the molecular formula C14H18INO3 and a molecular weight of 375.21 g/mol. Its IUPAC name is 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID119207059
Molecular FormulaC14H18INO3
Molecular Weight375.21 g/mol
Exact Mass375.03
IUPAC Name3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1I
InChIInChI=1S/C14H18INO3/c1-9(2)16(7-6-13(17)18)14(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18)
InChIKeyAUEDYYFYOZETLA-UHFFFAOYSA-N
XLogP2.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.92
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-[(3-methoxy-4-methylbenzoyl)-propan-2-ylamino]propanoic acid
CID 60831904
3-[propan-2-yl(quinoxaline-6-carbonyl)amino]propanoic acid
CID 62849526
3-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)-propan-2-ylamino]propanoic acid
CID 119206881
3-[propan-2-yl-[4-(3,3,3-trifluoropropyl)benzoyl]amino]propanoic acid
CID 120520159
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
N-(2-aminoethyl)-3,4-dimethyl-N-propan-2-ylbenzamide
CID 28707889
4-amino-N-(2-hydroxyethyl)-3-iodo-N-propan-2-ylbenzamide
CID 112750807
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
CID 120519957
3-hydroxy-N-(2-hydroxyethyl)-4-methyl-N-propan-2-ylbenzamide
CID 43573118
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
2-[(3-chloro-4-methylbenzoyl)-propan-2-ylamino]acetic acid
CID 55161786

Frequently Asked Questions

What is the IUPAC name of 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid (CID 119207059) is 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid is Cc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1I.
What is the InChIKey of 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is AUEDYYFYOZETLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO3/c1-9(2)16(7-6-13(17)18)14(19)11-5-4-10(3)12(15)8-11/h4-5,8-9H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid?
3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 375.21 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-iodo-4-methylbenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).