4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

C12H18N2O3S — CID 122008876

IUPAC4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccsc1CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9-5-8-18-10(9)4-7-14-12(17)13-6-2-3-11(15)16/h5,8H,2-4,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZVCKMPHNIGASQV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.76
Rot. Bonds7

About 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid

4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (PubChem CID 122008876) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
PubChem CID122008876
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
SMILESCc1ccsc1CCNC(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-9-5-8-18-10(9)4-7-14-12(17)13-6-2-3-11(15)16/h5,8H,2-4,6-7H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyZVCKMPHNIGASQV-UHFFFAOYSA-N
XLogP1.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid (CID 122008876) is 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is Cc1ccsc1CCNC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
The InChIKey is ZVCKMPHNIGASQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-5-8-18-10(9)4-7-14-12(17)13-6-2-3-11(15)16/h5,8H,2-4,6-7H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid?
4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122008876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).