2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid

C14H21BrN2O3S — CID 60838307

IUPAC2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CN(CC(=O)O)C(C)C
InChIInChI=1S/C14H21BrN2O3S/c1-4-16(7-11-5-6-12(15)21-11)13(18)8-17(10(2)3)9-14(19)20/h5-6,10H,4,7-9H2,1-3H3,(H,19,20)
InChIKeyBEHPXBDLCZKMOJ-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.65
Rot. Bonds8

About 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid

2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid (PubChem CID 60838307) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
PubChem CID60838307
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)CN(CC(=O)O)C(C)C
InChIInChI=1S/C14H21BrN2O3S/c1-4-16(7-11-5-6-12(15)21-11)13(18)8-17(10(2)3)9-14(19)20/h5-6,10H,4,7-9H2,1-3H3,(H,19,20)
InChIKeyBEHPXBDLCZKMOJ-UHFFFAOYSA-N
XLogP2.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
2-[[2-[benzyl(ethyl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839143
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
N-[(5-bromothiophen-2-yl)methyl]-2-[butyl(2-hydroxyethyl)amino]-N-ethylacetamide
CID 60689169
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-methyl-3-(methylamino)propanamide
CID 79195708
2-(4-aminophenyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 60937469

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid (CID 60838307) is 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid is CCN(Cc1ccc(Br)s1)C(=O)CN(CC(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
The InChIKey is BEHPXBDLCZKMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-4-16(7-11-5-6-12(15)21-11)13(18)8-17(10(2)3)9-14(19)20/h5-6,10H,4,7-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid?
2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid has a molecular weight of 377.30 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).