methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate

C12H17NO3S — CID 43406132

IUPACmethyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccsc1
InChIInChI=1S/C12H17NO3S/c1-8(2)6-10(12(15)16-3)13-11(14)9-4-5-17-7-9/h4-5,7-8,10H,6H2,1-3H3,(H,13,14)
InChIKeyCHBXYUBCBAZEJP-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate

methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate (PubChem CID 43406132) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
PubChem CID43406132
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Namemethyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccsc1
InChIInChI=1S/C12H17NO3S/c1-8(2)6-10(12(15)16-3)13-11(14)9-4-5-17-7-9/h4-5,7-8,10H,6H2,1-3H3,(H,13,14)
InChIKeyCHBXYUBCBAZEJP-UHFFFAOYSA-N
XLogP2.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(thiophene-3-carbonylamino)pentanoic acid
CID 16775253
N-[(2R)-1-amino-3-methoxy-1-oxopropan-2-yl]thiophene-3-carboxamide
CID 97062302
methyl 4-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62091746
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl (2R)-4-methyl-2-(3-thiophen-3-ylprop-2-enoylamino)pentanoate
CID 66772462
methyl (2R)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798268
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267
N-(5-methylhexan-2-yl)thiophene-3-carboxamide
CID 134035797

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate?
The IUPAC name of methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate (CID 43406132) is methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate?
The canonical SMILES for methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccsc1.
What is the InChIKey of methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate?
The InChIKey is CHBXYUBCBAZEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-8(2)6-10(12(15)16-3)13-11(14)9-4-5-17-7-9/h4-5,7-8,10H,6H2,1-3H3,(H,13,14).
What are the key properties of methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate?
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate has a molecular weight of 255.34 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate is sourced from PubChem (CID 43406132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).