(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C13H16BrNO4 — CID 97304467

IUPAC(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](N)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO4/c1-12(2,3)19-11(18)13(15,10(16)17)8-4-6-9(14)7-5-8/h4-7H,15H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyBHTBJRMMAJAAKB-ZDUSSCGKSA-N
MW330.18 g/mol
LogP2.03
Rot. Bonds3

About (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 97304467) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID97304467
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](N)(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO4/c1-12(2,3)19-11(18)13(15,10(16)17)8-4-6-9(14)7-5-8/h4-7H,15H2,1-3H3,(H,16,17)/t13-/m0/s1
InChIKeyBHTBJRMMAJAAKB-ZDUSSCGKSA-N
XLogP2.03
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetamidophenyl)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 68620555
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-naphthalen-2-yl-3-oxopropanoic acid
CID 57348993
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
(2S)-2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393509
2-amino-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 129319861
3-O-tert-butyl 1-O-methyl 2-amino-2-(4-hydroxyphenyl)propanedioate
CID 68717374
2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
CID 57082417
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925
(2S)-3-(4-bromophenyl)-2,3-dimethyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 86593103
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
2-amino-2-(4-bromophenyl)pentanoic acid
CID 83743848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 97304467) is (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@](N)(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is BHTBJRMMAJAAKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-12(2,3)19-11(18)13(15,10(16)17)8-4-6-9(14)7-5-8/h4-7H,15H2,1-3H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 97304467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).