3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid

C15H22BrNO3 — CID 122040930

IUPAC3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCC(CCc1ccc(Br)cc1)NCC(C)(O)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-3-13(17-10-15(2,20)14(18)19)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,13,17,20H,3,6,9-10H2,1-2H3,(H,18,19)
InChIKeyMSCHEKLZMNLDHS-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.59
Rot. Bonds8

About 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid

3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122040930) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122040930
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCCC(CCc1ccc(Br)cc1)NCC(C)(O)C(=O)O
InChIInChI=1S/C15H22BrNO3/c1-3-13(17-10-15(2,20)14(18)19)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,13,17,20H,3,6,9-10H2,1-2H3,(H,18,19)
InChIKeyMSCHEKLZMNLDHS-UHFFFAOYSA-N
XLogP2.59
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
3-[1-(4-bromophenyl)ethylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66175941
3-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173367
2-bromo-4-(4-bromophenyl)butanoic acid
CID 84604623
1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]pentan-3-amine
CID 75458147
2-amino-N-[4-(4-bromophenyl)butan-2-yl]-2-phenylpropanamide;hydrochloride
CID 120590156
2-amino-4-(4-bromophenyl)-2-methylbutanoic acid
CID 56687127
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
1-bromo-4-(3-methylpentyl)benzene
CID 156726956
4-(4-bromophenyl)-2-fluorobutanoic acid
CID 84729590
1-[2-(4-bromophenyl)ethyl]-3-(1-hydroxybutan-2-yl)urea
CID 108902377
3-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66174010

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid (CID 122040930) is 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid is CCC(CCc1ccc(Br)cc1)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is MSCHEKLZMNLDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-3-13(17-10-15(2,20)14(18)19)9-6-11-4-7-12(16)8-5-11/h4-5,7-8,13,17,20H,3,6,9-10H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid?
3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 344.25 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)pentan-3-ylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122040930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).