2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid

C17H22N2O3S2 — CID 118113458

IUPAC2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
SMILESCCCCN(CC(=O)O)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C17H22N2O3S2/c1-2-3-8-18(13-16(20)21)17(22)19(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,20,21)
InChIKeyJBWUYDSWZPKFME-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.12
Rot. Bonds9

About 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid

2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid (PubChem CID 118113458) has the molecular formula C17H22N2O3S2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid.

Molecular Properties

Compound Name2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
PubChem CID118113458
Molecular FormulaC17H22N2O3S2
Molecular Weight366.51 g/mol
Exact Mass366.11
IUPAC Name2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
SMILESCCCCN(CC(=O)O)C(=O)N(Cc1cccs1)Cc1cccs1
InChIInChI=1S/C17H22N2O3S2/c1-2-3-8-18(13-16(20)21)17(22)19(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,20,21)
InChIKeyJBWUYDSWZPKFME-UHFFFAOYSA-N
XLogP4.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[pentyl(thiophen-2-ylmethyl)amino]acetic acid
CID 175704817
2-[[propan-2-yl(thiophen-2-ylmethyl)carbamoyl]-propylamino]acetic acid
CID 61455513
N-butyl-2-chloro-N-(thiophen-2-ylmethyl)acetamide
CID 15063295
2-[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]acetic acid
CID 107425908
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-chloropropanamide
CID 4032692
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
N-butyl-N-(thiophen-2-ylmethyl)quinoline-2-carboxamide
CID 3772105
2-[butan-2-yl(thiophen-2-ylmethyl)amino]acetic acid
CID 60833114
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-butyl-2-phenylbutanamide
CID 3979409
2-[carboxymethyl-[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63647136
2-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]-(2-methoxyethyl)amino]acetic acid
CID 79272195
bis(thiophen-2-ylmethyl)carbamoylsulfanyl-[(2S)-hexan-2-yl]carbamic acid
CID 87946200

Frequently Asked Questions

What is the IUPAC name of 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid?
The IUPAC name of 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid (CID 118113458) is 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid.
What is the SMILES notation for 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid?
The canonical SMILES for 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid is CCCCN(CC(=O)O)C(=O)N(Cc1cccs1)Cc1cccs1.
What is the InChIKey of 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid?
The InChIKey is JBWUYDSWZPKFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S2/c1-2-3-8-18(13-16(20)21)17(22)19(11-14-6-4-9-23-14)12-15-7-5-10-24-15/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,20,21).
What are the key properties of 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid?
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid has a molecular weight of 366.51 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid is sourced from PubChem (CID 118113458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).