2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid

C11H14BrNO2S — CID 43656628

IUPAC2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)s1)CC1CC1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)6-13(7-11(14)15)5-8-1-2-8/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyYOTCYZVARJRHKC-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.81
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid

2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid (PubChem CID 43656628) has the molecular formula C11H14BrNO2S and a molecular weight of 304.21 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
PubChem CID43656628
Molecular FormulaC11H14BrNO2S
Molecular Weight304.21 g/mol
Exact Mass302.99
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccc(Br)s1)CC1CC1
InChIInChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)6-13(7-11(14)15)5-8-1-2-8/h3-4,8H,1-2,5-7H2,(H,14,15)
InChIKeyYOTCYZVARJRHKC-UHFFFAOYSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromothiophen-2-yl)methyl-cyclopentylamino]acetic acid
CID 60834132
2-[(5-bromothiophene-2-carbonyl)-(cyclopropylmethyl)amino]acetic acid
CID 43655931
2-[1-(5-bromothiophen-2-yl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 65054657
2-[cyclopropylmethyl-[(4-methylphenyl)methyl]amino]acetic acid
CID 43656550
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-[cyclopropylmethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]acetic acid
CID 43656694
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
2-[[2-(2-bromoanilino)-2-oxoethyl]-(cyclopropylmethyl)amino]acetic acid
CID 43656616
2-[cyclopropylmethyl(1,2,4-oxadiazol-3-ylmethyl)amino]acetic acid
CID 43656577
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol
CID 120851982
2-[cyclopropylmethyl-[(2,4,5-trimethylphenyl)methyl]amino]acetic acid
CID 114078379

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid (CID 43656628) is 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(Cc1ccc(Br)s1)CC1CC1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
The InChIKey is YOTCYZVARJRHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO2S/c12-10-4-3-9(16-10)6-13(7-11(14)15)5-8-1-2-8/h3-4,8H,1-2,5-7H2,(H,14,15).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid?
2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid has a molecular weight of 304.21 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 43656628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).