4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

C15H24N2O3S — CID 106005647

IUPAC4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCCc1ccc(CNC(=O)N(CCCC(=O)O)C(C)C)s1
InChIInChI=1S/C15H24N2O3S/c1-4-12-7-8-13(21-12)10-16-15(20)17(11(2)3)9-5-6-14(18)19/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyURIQZTXNZBNBJK-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.10
Rot. Bonds8

About 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 106005647) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID106005647
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCCc1ccc(CNC(=O)N(CCCC(=O)O)C(C)C)s1
InChIInChI=1S/C15H24N2O3S/c1-4-12-7-8-13(21-12)10-16-15(20)17(11(2)3)9-5-6-14(18)19/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyURIQZTXNZBNBJK-UHFFFAOYSA-N
XLogP3.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(thiophen-2-ylmethyl)carbamoyl]-L-valine
CID 664365
N-[(thiophen-2-ylmethyl)carbamoyl]-L-alanine
CID 5389745
N-[(thiophen-2-ylmethyl)carbamoyl]-L-methionine
CID 664979
3-(Carbamoylamino)-3-(thiophen-2-yl)propanoic acid
CID 42930597
Methyl 3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 71866451
2-[1-(5-Methylthiophen-2-yl)ethylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263946
2-[1-Thiophen-2-ylpropylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263959
3,3,3-Trifluoro-2-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 79791937
methyl (3R)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 95968959
methyl (3S)-3-fluoro-1-[(5-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylate
CID 95968960
2-[(5-Ethylthiophen-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 103996024
(3S,4S)-1-(1-thiophen-2-ylethylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121992483

Frequently Asked Questions

What is the IUPAC name of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (CID 106005647) is 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is CCc1ccc(CNC(=O)N(CCCC(=O)O)C(C)C)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is URIQZTXNZBNBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-4-12-7-8-13(21-12)10-16-15(20)17(11(2)3)9-5-6-14(18)19/h7-8,11H,4-6,9-10H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 312.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 106005647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).