5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid

C18H21N3O4S — CID 122110662

IUPAC5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21N3O4S/c1-21(12-13-5-3-2-4-6-13)18(25)19-10-9-16(22)20-11-14-7-8-15(26-14)17(23)24/h2-8H,9-12H2,1H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyAVONILAEGKWEPJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.29
Rot. Bonds8

About 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid

5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110662) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
PubChem CID122110662
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C18H21N3O4S/c1-21(12-13-5-3-2-4-6-13)18(25)19-10-9-16(22)20-11-14-7-8-15(26-14)17(23)24/h2-8H,9-12H2,1H3,(H,19,25)(H,20,22)(H,23,24)
InChIKeyAVONILAEGKWEPJ-UHFFFAOYSA-N
XLogP2.29
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[benzyl(methyl)carbamoyl]amino]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 56512786
3-[[benzyl(methyl)carbamoyl]amino]-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 56516070
3-[[benzyl(methyl)carbamoyl]amino]-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119446987
N-[2-(4-aminophenyl)ethyl]-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119548569
N-(2-amino-2-phenylethyl)-3-[[benzyl(methyl)carbamoyl]amino]propanamide
CID 119528512
3-[[benzyl(methyl)carbamoyl]amino]-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 56515868
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
3-[[benzyl(methyl)carbamoyl]amino]-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide
CID 56504949
5-[[[2-(benzylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103240638
3-[[benzyl(methyl)carbamoyl]amino]-N-[(4-phenyloxan-4-yl)methyl]propanamide
CID 56553427
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110574
3-[[benzyl(methyl)carbamoyl]amino]-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 56540050

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid (CID 122110662) is 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid is CN(Cc1ccccc1)C(=O)NCCC(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is AVONILAEGKWEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-21(12-13-5-3-2-4-6-13)18(25)19-10-9-16(22)20-11-14-7-8-15(26-14)17(23)24/h2-8H,9-12H2,1H3,(H,19,25)(H,20,22)(H,23,24).
What are the key properties of 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid?
5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 375.45 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[benzyl(methyl)carbamoyl]amino]propanoylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).