2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid

C14H18BrNO4 — CID 60832392

IUPAC2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4/c1-10(2)16(9-14(18)19)13(17)6-7-20-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyZJVDBTUXHMUTIK-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.54
Rot. Bonds7

About 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid

2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 60832392) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
PubChem CID60832392
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCOc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4/c1-10(2)16(9-14(18)19)13(17)6-7-20-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyZJVDBTUXHMUTIK-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-bromophenoxy)ethyl-methylamino]acetic acid
CID 43442338
2-[3-(2,6-dimethylphenoxy)propanoyl-propan-2-ylamino]acetic acid
CID 60831350
N-(1-aminopropan-2-yl)-3-(3-bromophenoxy)-N-methylpropanamide
CID 119582539
N-(2-amino-2-oxoethyl)-3-(3-aminophenoxy)-N-propan-2-ylpropanamide
CID 61093681
2-[2-(3-bromophenoxy)ethyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425881
3-(3-bromophenoxy)-N,N-bis(2-methoxyethyl)propanamide
CID 55348926
N-(2-bromoethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide
CID 80666425
3-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)-N-methylpropanamide
CID 79381655
ethyl 2-[3-(3-bromophenoxy)propanoyl-ethylamino]acetate
CID 61012247
4-(3-bromophenoxy)-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 9475836
N-(2-hydroxyethyl)-3-(3-methylphenoxy)-N-propan-2-ylpropanamide
CID 43573145
3-[2-(3-bromophenoxy)ethylsulfonyl]butanoic acid
CID 66114579

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid (CID 60832392) is 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCOc1cccc(Br)c1.
What is the InChIKey of 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is ZJVDBTUXHMUTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-10(2)16(9-14(18)19)13(17)6-7-20-12-5-3-4-11(15)8-12/h3-5,8,10H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid?
2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenoxy)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60832392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).