(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C15H20BrNO4 — CID 140580984

IUPAC(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(Cc1ccc(Br)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)11(12(17)13(18)19)8-9-4-6-10(16)7-5-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11?,12-/m1/s1
InChIKeyNCEJXYHCMUMQIK-PIJUOVFKSA-N
MW358.23 g/mol
LogP2.36
Rot. Bonds5

About (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 140580984) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID140580984
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(Cc1ccc(Br)cc1)[C@@H](N)C(=O)O
InChIInChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)11(12(17)13(18)19)8-9-4-6-10(16)7-5-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11?,12-/m1/s1
InChIKeyNCEJXYHCMUMQIK-PIJUOVFKSA-N
XLogP2.36
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 118878667
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
(2S)-3-amino-4-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 57349754
(2R)-2,5-diamino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 150012151
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 140580984) is (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(Cc1ccc(Br)cc1)[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is NCEJXYHCMUMQIK-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)11(12(17)13(18)19)8-9-4-6-10(16)7-5-9/h4-7,11-12H,8,17H2,1-3H3,(H,18,19)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 358.23 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(4-bromophenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 140580984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).