2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate

C22H25Br2NO5 — CID 160789359

IUPAC2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)Cc1ccc(Br)cc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3.C8H7BrO2/c1-14(2,3)19-13(18)9-16-12(17)8-10-4-6-11(15)7-5-10;9-7-3-1-6(2-4-7)5-8(10)11/h4-7H,8-9H2,1-3H3,(H,16,17);1-4H,5H2,(H,10,11)
InChIKeySBQCWZZTMVDCLV-UHFFFAOYSA-N
MW543.25 g/mol
LogP4.53
Rot. Bonds6

About 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate

2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate (PubChem CID 160789359) has the molecular formula C22H25Br2NO5 and a molecular weight of 543.25 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate.

Molecular Properties

Compound Name2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
PubChem CID160789359
Molecular FormulaC22H25Br2NO5
Molecular Weight543.25 g/mol
Exact Mass541.01
IUPAC Name2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)Cc1ccc(Br)cc1.O=C(O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3.C8H7BrO2/c1-14(2,3)19-13(18)9-16-12(17)8-10-4-6-11(15)7-5-10;9-7-3-1-6(2-4-7)5-8(10)11/h4-7H,8-9H2,1-3H3,(H,16,17);1-4H,5H2,(H,10,11)
InChIKeySBQCWZZTMVDCLV-UHFFFAOYSA-N
XLogP4.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.25
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oxyphenyl]acetic acid
CID 166866733
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
lithium;2-(4-bromophenyl)acetic acid;carbanide
CID 161336819
tert-butyl 2-[[2-(3-amino-4-fluorophenyl)acetyl]amino]acetate
CID 67083616
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-(4-bromophenyl)-N-tert-butylacetamide
CID 3273942
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
CID 93262777
2-(4-bromophenyl)-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 112996188
2-(4-bromophenyl)-N-[2-(butylamino)-2-oxoethyl]acetamide
CID 112990658
2-(4-bromophenyl)-N-[2-(4-methoxyphenyl)-2-oxoethyl]acetamide
CID 108798758

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate?
The IUPAC name of 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate (CID 160789359) is 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate.
What is the SMILES notation for 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate?
The canonical SMILES for 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate is CC(C)(C)OC(=O)CNC(=O)Cc1ccc(Br)cc1.O=C(O)Cc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate?
The InChIKey is SBQCWZZTMVDCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3.C8H7BrO2/c1-14(2,3)19-13(18)9-16-12(17)8-10-4-6-11(15)7-5-10;9-7-3-1-6(2-4-7)5-8(10)11/h4-7H,8-9H2,1-3H3,(H,16,17);1-4H,5H2,(H,10,11).
What are the key properties of 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate?
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate has a molecular weight of 543.25 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate is sourced from PubChem (CID 160789359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).