methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate

C12H16BrNO3S — CID 62855580

IUPACmethyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
SMILESCCC(Br)C(=O)NC(CC(=O)OC)c1cccs1
InChIInChI=1S/C12H16BrNO3S/c1-3-8(13)12(16)14-9(7-11(15)17-2)10-5-4-6-18-10/h4-6,8-9H,3,7H2,1-2H3,(H,14,16)
InChIKeyGZUZPLDEPBBIJG-UHFFFAOYSA-N
MW334.24 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate

methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate (PubChem CID 62855580) has the molecular formula C12H16BrNO3S and a molecular weight of 334.24 g/mol. Its IUPAC name is methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
PubChem CID62855580
Molecular FormulaC12H16BrNO3S
Molecular Weight334.24 g/mol
Exact Mass333.00
IUPAC Namemethyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate
SMILESCCC(Br)C(=O)NC(CC(=O)OC)c1cccs1
InChIInChI=1S/C12H16BrNO3S/c1-3-8(13)12(16)14-9(7-11(15)17-2)10-5-4-6-18-10/h4-6,8-9H,3,7H2,1-2H3,(H,14,16)
InChIKeyGZUZPLDEPBBIJG-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-bromopropanoylamino)-3-thiophen-2-ylpropanoate
CID 107903839
methyl 3-[(3-chloro-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoate
CID 62728678
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897987
methyl 3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-thiophen-2-ylpropanoate
CID 62852003
methyl 3-(2-methylsulfanylpropanoylamino)-3-thiophen-2-ylpropanoate
CID 47031380
methyl 3-[2-(4-bromophenoxy)propanoylamino]-3-thiophen-2-ylpropanoate
CID 46538767
methyl 3-(3-methylpentan-2-ylamino)-3-thiophen-2-ylpropanoate
CID 43724906
methyl 3-(but-2-enoylamino)-3-thiophen-2-ylpropanoate
CID 112723868
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
methyl 3-[(5-bromofuran-2-carbonyl)amino]-3-thiophen-2-ylpropanoate
CID 46515294
methyl 3-[(4-ethoxybenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 51112274

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate (CID 62855580) is methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate is CCC(Br)C(=O)NC(CC(=O)OC)c1cccs1.
What is the InChIKey of methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is GZUZPLDEPBBIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3S/c1-3-8(13)12(16)14-9(7-11(15)17-2)10-5-4-6-18-10/h4-6,8-9H,3,7H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 334.24 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromobutanoylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 62855580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).