3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

C14H19BrN2O3 — CID 60838316

IUPAC3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O3/c1-10(2)17(8-7-14(19)20)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyYUONLZVSTOHTKY-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.57
Rot. Bonds7

About 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid

3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (PubChem CID 60838316) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
PubChem CID60838316
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O3/c1-10(2)17(8-7-14(19)20)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyYUONLZVSTOHTKY-UHFFFAOYSA-N
XLogP2.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
3-[[2-(4-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840352
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
3-[[2-(4-bromo-2-chloroanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834103
3-[[2-(2-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840353
3-[[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60835214
2-[2-hydroxyethyl(propan-2-yl)amino]-N-phenylacetamide
CID 60696762
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
2-[[2-(4-bromoanilino)-2-oxoethyl]-methylamino]acetic acid
CID 43442287
N-(4-bromophenyl)-4-methylpentanamide
CID 28780538
N-(4-bromophenyl)-2-[3-methylbutyl(methylsulfonyl)amino]acetamide
CID 113153304
N-(3-bromophenyl)-2-[2-hydroxyethyl(propan-2-yl)amino]acetamide
CID 60692744

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid (CID 60838316) is 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)CC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
The InChIKey is YUONLZVSTOHTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-10(2)17(8-7-14(19)20)9-13(18)16-12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid?
3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid has a molecular weight of 343.22 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromoanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60838316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).