[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate

C11H13N3O6S — CID 7861077

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(C)[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC(N)=O
InChIInChI=1S/C11H13N3O6S/c1-5(2)8(9(15)13-11(12)17)20-10(16)6-3-4-7(21-6)14(18)19/h3-5,8H,1-2H3,(H3,12,13,15,17)/t8-/m0/s1
InChIKeyZOXCJGPPCPVVLQ-QMMMGPOBSA-N
MW315.31 g/mol
LogP1.03
Rot. Bonds5

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate (PubChem CID 7861077) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate
PubChem CID7861077
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate
SMILESCC(C)[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC(N)=O
InChIInChI=1S/C11H13N3O6S/c1-5(2)8(9(15)13-11(12)17)20-10(16)6-3-4-7(21-6)14(18)19/h3-5,8H,1-2H3,(H3,12,13,15,17)/t8-/m0/s1
InChIKeyZOXCJGPPCPVVLQ-QMMMGPOBSA-N
XLogP1.03
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364308
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 9364362
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 41324058
[1-(benzylamino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 18076013
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 5-nitrothiophene-2-carboxylate
CID 9364406
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459048
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-nitrothiophene-2-carboxylate
CID 7459051
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651318
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-dimethoxybenzoate
CID 7727195
methyl 2,4-dimethyl-5-[(2R)-2-(5-nitrothiophene-2-carbonyl)oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 9364382
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-nitrothiophene-2-carboxylate
CID 2613438

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate (CID 7861077) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate is CC(C)[C@H](OC(=O)c1ccc([N+](=O)[O-])s1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate?
The InChIKey is ZOXCJGPPCPVVLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N3O6S/c1-5(2)8(9(15)13-11(12)17)20-10(16)6-3-4-7(21-6)14(18)19/h3-5,8H,1-2H3,(H3,12,13,15,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate has a molecular weight of 315.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 7861077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).