3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid

C14H22N2O3S — CID 106005581

IUPAC3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
SMILESCCc1ccc(CNC(=O)N(CC)C(C)CC(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-4-11-6-7-12(20-11)9-15-14(19)16(5-2)10(3)8-13(17)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXBSJWGIYEYJMKK-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.71
Rot. Bonds7

About 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid

3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid (PubChem CID 106005581) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
PubChem CID106005581
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid
SMILESCCc1ccc(CNC(=O)N(CC)C(C)CC(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-4-11-6-7-12(20-11)9-15-14(19)16(5-2)10(3)8-13(17)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyXBSJWGIYEYJMKK-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
CID 106005647
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]propanoic acid
CID 106005415
3-[(4-chlorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 62826590
2-[tert-butyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005579
3-[ethyl-[(5-ethyl-1,3-oxazol-2-yl)methylcarbamoyl]amino]butanoic acid
CID 106373938
2-[(5-methylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]acetic acid
CID 62056404
2-[cyclopropyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 103996026
2-[(2-amino-2-oxoethyl)-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]acetic acid
CID 106005640
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-methylamino]butanoic acid
CID 106005533
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106005611
3-[(2,5-difluorophenyl)methylcarbamoyl-ethylamino]butanoic acid
CID 63791386
3-[ethyl(2-phenylpropylcarbamoyl)amino]butanoic acid
CID 104592016

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid (CID 106005581) is 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid is CCc1ccc(CNC(=O)N(CC)C(C)CC(=O)O)s1.
What is the InChIKey of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid?
The InChIKey is XBSJWGIYEYJMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-11-6-7-12(20-11)9-15-14(19)16(5-2)10(3)8-13(17)18/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid?
3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(5-ethylthiophen-2-yl)methylcarbamoyl]amino]butanoic acid is sourced from PubChem (CID 106005581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).