benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate

C17H19NO3S — CID 7980390

IUPACbenzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
SMILESO=C(CCCc1cccs1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-16(10-4-8-15-9-5-11-22-15)18-12-17(20)21-13-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2,(H,18,19)
InChIKeyLRODJPLVNXTURJ-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.93
Rot. Bonds8

About benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate

benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate (PubChem CID 7980390) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate.

Molecular Properties

Compound Namebenzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
PubChem CID7980390
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Namebenzyl 2-(4-thiophen-2-ylbutanoylamino)acetate
SMILESO=C(CCCc1cccs1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C17H19NO3S/c19-16(10-4-8-15-9-5-11-22-15)18-12-17(20)21-13-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2,(H,18,19)
InChIKeyLRODJPLVNXTURJ-UHFFFAOYSA-N
XLogP2.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-thiophen-2-ylbutanoate
CID 78759392
N-[[4-(phenylmethoxymethyl)phenyl]methyl]-4-thiophen-2-ylbutanamide
CID 46465242
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
2-phenylethyl 4-thiophen-2-ylbutanoate
CID 78830677
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
CID 26837309
N-(2-hydroxy-2-methylpropyl)-4-thiophen-2-ylbutanamide
CID 65109989
3-methyl-2-[(4-thiophen-2-ylbutanoylamino)methyl]butanoic acid
CID 65220323
N-[2-(cyclopropylamino)-2-oxoethyl]-4-thiophen-2-ylbutanamide
CID 18163646
N-(3-aminobutyl)-4-thiophen-2-ylbutanamide
CID 63253791

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate?
The IUPAC name of benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate (CID 7980390) is benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate.
What is the SMILES notation for benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate?
The canonical SMILES for benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate is O=C(CCCc1cccs1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate?
The InChIKey is LRODJPLVNXTURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S/c19-16(10-4-8-15-9-5-11-22-15)18-12-17(20)21-13-14-6-2-1-3-7-14/h1-3,5-7,9,11H,4,8,10,12-13H2,(H,18,19).
What are the key properties of benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate?
benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate has a molecular weight of 317.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-thiophen-2-ylbutanoylamino)acetate is sourced from PubChem (CID 7980390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).