2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid

C15H18BrNO4 — CID 62697266

IUPAC2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid
SMILESO=C(CCCOc1ccc(Br)cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H18BrNO4/c16-11-5-7-12(8-6-11)21-9-1-2-13(18)17-14(15(19)20)10-3-4-10/h5-8,10,14H,1-4,9H2,(H,17,18)(H,19,20)
InChIKeyCRIAWKFKSWILIC-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.59
Rot. Bonds8

About 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid

2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid (PubChem CID 62697266) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid
PubChem CID62697266
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid
SMILESO=C(CCCOc1ccc(Br)cc1)NC(C(=O)O)C1CC1
InChIInChI=1S/C15H18BrNO4/c16-11-5-7-12(8-6-11)21-9-1-2-13(18)17-14(15(19)20)10-3-4-10/h5-8,10,14H,1-4,9H2,(H,17,18)(H,19,20)
InChIKeyCRIAWKFKSWILIC-UHFFFAOYSA-N
XLogP2.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-2-[[2-(2-phenoxyethoxy)acetyl]amino]acetic acid
CID 119213147
2-[(4-butoxybenzoyl)amino]-2-cyclopropylacetic acid
CID 62695518
2-cyclopropyl-2-[3-(3,5-dimethylphenoxy)propanoylamino]acetic acid
CID 62695722
2-[3-(3-chlorophenoxy)propanoylamino]-2-cyclopropylacetic acid
CID 62696320
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246
2-cyclopropyl-2-[4-(methylamino)butanoylamino]acetic acid
CID 62696021
2-cyclopropyl-2-[[2-[4-(2-methylpropoxy)phenyl]acetyl]amino]acetic acid
CID 119213176
2-cyclopropyl-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]acetic acid
CID 119213473
2-cyclopropyl-2-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]acetic acid
CID 120686703
3-(4-bromophenoxy)-N-(1-hydroxypropan-2-yl)propanamide
CID 43427807
4-(4-bromophenoxy)-N-[(2S)-2-hydroxypropyl]butanamide
CID 83030063
2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
CID 119213508

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid (CID 62697266) is 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid is O=C(CCCOc1ccc(Br)cc1)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid?
The InChIKey is CRIAWKFKSWILIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-11-5-7-12(8-6-11)21-9-1-2-13(18)17-14(15(19)20)10-3-4-10/h5-8,10,14H,1-4,9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid?
2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid has a molecular weight of 356.22 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 62697266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).