2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid

C12H16N2O4S — CID 43171140

IUPAC2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C12H16N2O4S/c1-14(8-11(16)17)10(15)5-2-6-13-12(18)9-4-3-7-19-9/h3-4,7H,2,5-6,8H2,1H3,(H,13,18)(H,16,17)
InChIKeyYYTTXAQRIYASBV-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.80
Rot. Bonds7

About 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid

2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid (PubChem CID 43171140) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
PubChem CID43171140
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCNC(=O)c1cccs1
InChIInChI=1S/C12H16N2O4S/c1-14(8-11(16)17)10(15)5-2-6-13-12(18)9-4-3-7-19-9/h3-4,7H,2,5-6,8H2,1H3,(H,13,18)(H,16,17)
InChIKeyYYTTXAQRIYASBV-UHFFFAOYSA-N
XLogP0.80
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[3-[[2-(diethylamino)-2-oxoethyl]-methylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 31370204
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 78794285
N-[4-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 55364615
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
N-[4-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 51233336
N-[4-[cyclopentyl(ethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 134060864
N-[4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 39757384
N-[4-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-4-oxobutyl]thiophene-2-carboxamide
CID 32761132
N-[4-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutyl]thiophene-2-carboxamide
CID 39948346
4,4-dimethyl-6-(thiophene-2-carbonylamino)hexanoic acid
CID 65284024
N-[4-(cyclopropylamino)-4-oxobutyl]thiophene-2-carboxamide
CID 51180198

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid (CID 43171140) is 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)CCCNC(=O)c1cccs1.
What is the InChIKey of 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid?
The InChIKey is YYTTXAQRIYASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-14(8-11(16)17)10(15)5-2-6-13-12(18)9-4-3-7-19-9/h3-4,7H,2,5-6,8H2,1H3,(H,13,18)(H,16,17).
What are the key properties of 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid?
2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid has a molecular weight of 284.34 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(thiophene-2-carbonylamino)butanoyl]amino]acetic acid is sourced from PubChem (CID 43171140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).