(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid

C12H14BrNO3 — CID 93262777

IUPAC(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(6-12(16)17)14-11(15)7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyOAXWHHMCNXFYLQ-MRVPVSSYSA-N
MW300.15 g/mol
LogP1.97
Rot. Bonds5

About (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid

(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid (PubChem CID 93262777) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
PubChem CID93262777
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid
SMILESC[C@H](CC(=O)O)NC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-8(6-12(16)17)14-11(15)7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1
InChIKeyOAXWHHMCNXFYLQ-MRVPVSSYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-N-(1-bromopropan-2-yl)acetamide
CID 114310589
3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]butanoic acid
CID 119220881
2-(4-bromophenyl)-N-(5-methylhexan-2-yl)acetamide
CID 112789358
3-[[2-(4-butylphenyl)acetyl]amino]butanoic acid
CID 43172656
3-[1-(4-bromophenyl)propan-2-ylamino]-3-oxopropanoic acid
CID 62230124
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
2-(4-bromophenyl)-N-(1-iodo-3-methylbutan-2-yl)acetamide
CID 107860027
2-[2-[1-(4-bromophenyl)propan-2-ylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427699
3-[[2-(4-bromophenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670695
2-(4-bromophenyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751622
N-[1-(4-bromophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 47097775
3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid?
The IUPAC name of (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid (CID 93262777) is (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid?
The canonical SMILES for (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid?
The InChIKey is OAXWHHMCNXFYLQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(6-12(16)17)14-11(15)7-9-2-4-10(13)5-3-9/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)/t8-/m1/s1.
What are the key properties of (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid?
(3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid has a molecular weight of 300.15 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(4-bromophenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 93262777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).