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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Related Compounds

4-[(3-methylthiophen-2-yl)methylamino]butanoic acid
CID 51888577
3-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]propanamide
CID 115153356
2-methyl-3-[2-(3-methylthiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 115164366
4-amino-N-[2-(3-methylthiophen-2-yl)ethyl]butanamide
CID 115155462
methyl N-[2-(3-methylthiophen-2-yl)ethyl]carbamate
CID 115190738
5-[(3-methylthiophen-2-yl)methylamino]pentanoic acid
CID 103259614
1-[(3-methylthiophen-2-yl)methyl]-3-(2-phenylethyl)urea
CID 33421608
3-amino-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 115181342
(E)-4-[2-(3-methylthiophen-2-yl)ethylamino]-4-oxobut-2-enoic acid
CID 115177301
2-(methylamino)-N-[2-(3-methylthiophen-2-yl)ethyl]acetamide
CID 115152050
methyl 2-[2-(3-methylthiophen-2-yl)ethylamino]-2-oxoacetate
CID 115142589
N-[2-(3-methylthiophen-2-yl)ethyl]azetidine-3-carboxamide
CID 115159059

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).