2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid

C14H18BrNO3 — CID 54925961

IUPAC2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-3-10(2)16(9-14(18)19)13(17)8-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyYCDOOSXRZJBSOP-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.70
Rot. Bonds6

About 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid

2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid (PubChem CID 54925961) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
PubChem CID54925961
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3/c1-3-10(2)16(9-14(18)19)13(17)8-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyYCDOOSXRZJBSOP-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[butan-2-yl-[2-(3,4-dimethylphenyl)acetyl]amino]acetic acid
CID 62553124
2-[[2-(4-bromophenyl)acetyl]-ethylamino]acetic acid
CID 54901024
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
2-[butan-2-yl-[2-(2-chlorophenyl)acetyl]amino]acetic acid
CID 60828054
2-[3-(2-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 119954973
2-[[2-(4-acetylphenyl)acetyl]-propan-2-ylamino]acetic acid
CID 120580930
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
2-[butan-2-yl-(2-naphthalen-1-ylacetyl)amino]acetic acid
CID 119955311
2-(4-bromophenyl)-N-methyl-N-propan-2-ylacetamide
CID 78843902
2-[1-(4-bromophenyl)ethyl-butan-2-ylamino]acetic acid
CID 65057440
2-[(4-bromophenyl)methyl-(2-phenylacetyl)amino]-N-methylpropanamide
CID 132763037

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid (CID 54925961) is 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid?
The InChIKey is YCDOOSXRZJBSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-10(2)16(9-14(18)19)13(17)8-11-4-6-12(15)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid?
2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid has a molecular weight of 328.21 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenyl)acetyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 54925961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).