methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate

C14H20N2O4S — CID 43409333

IUPACmethyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(NC(C)=O)s1
InChIInChI=1S/C14H20N2O4S/c1-8(2)7-10(14(19)20-4)16-13(18)11-5-6-12(21-11)15-9(3)17/h5-6,8,10H,7H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyZRTMMMCUXGIDMW-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.02
Rot. Bonds6

About methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate

methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate (PubChem CID 43409333) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate
PubChem CID43409333
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1ccc(NC(C)=O)s1
InChIInChI=1S/C14H20N2O4S/c1-8(2)7-10(14(19)20-4)16-13(18)11-5-6-12(21-11)15-9(3)17/h5-6,8,10H,7H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyZRTMMMCUXGIDMW-UHFFFAOYSA-N
XLogP2.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(5-acetamidothiophene-2-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63713883
5-acetamido-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]thiophene-2-carboxamide
CID 79246233
5-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 79252074
5-acetamido-N-(4-hydroxy-3-methylbutan-2-yl)thiophene-2-carboxamide
CID 115770902
methyl (2R)-2-[(3,5-diacetamidobenzoyl)amino]-4-methylpentanoate
CID 41236732
methyl 4-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]pentanoate
CID 43404300
methyl 4-methyl-2-(thiophene-3-carbonylamino)pentanoate
CID 43406132
methyl (2S)-2-[[5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]thiophene-2-carbonyl]amino]-3-phenylpropanoate
CID 139079472
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
methyl 2-[(4-iodobenzoyl)amino]-4-methylpentanoate
CID 43404335
methyl 2-[(4-fluorobenzoyl)amino]-4-methylpentanoate
CID 2915918

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate (CID 43409333) is methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1ccc(NC(C)=O)s1.
What is the InChIKey of methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate?
The InChIKey is ZRTMMMCUXGIDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-8(2)7-10(14(19)20-4)16-13(18)11-5-6-12(21-11)15-9(3)17/h5-6,8,10H,7H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate?
methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate has a molecular weight of 312.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-acetamidothiophene-2-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 43409333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).