methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate

C16H23N3O7S — CID 164741064

IUPACmethyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(22)17-9-5-6-10(14(21)25-4)18-13(20)11-7-8-12(27-11)19(23)24/h7-8,10H,5-6,9H2,1-4H3,(H,17,22)(H,18,20)/t10-/m0/s1
InChIKeyFQVQJIMAHRWJEN-JTQLQIEISA-N
MW401.44 g/mol
LogP2.23
Rot. Bonds8

About methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate

methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate (PubChem CID 164741064) has the molecular formula C16H23N3O7S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate
PubChem CID164741064
Molecular FormulaC16H23N3O7S
Molecular Weight401.44 g/mol
Exact Mass401.13
IUPAC Namemethyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate
SMILESCOC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C16H23N3O7S/c1-16(2,3)26-15(22)17-9-5-6-10(14(21)25-4)18-13(20)11-7-8-12(27-11)19(23)24/h7-8,10H,5-6,9H2,1-4H3,(H,17,22)(H,18,20)/t10-/m0/s1
InChIKeyFQVQJIMAHRWJEN-JTQLQIEISA-N
XLogP2.23
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate 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

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
3-methoxy-2-[(5-nitrothiophene-2-carbonyl)amino]propanoic acid
CID 81077361
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(pyridine-3-carbonylamino)pentanoate
CID 155140357
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2S)-2-[(3-benzhydrylbenzoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 59774953
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(3-phenylprop-2-enoylamino)pentanoate
CID 175537152
2-[[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamoyl]benzoic acid
CID 54757131
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
tert-butyl 2-[(4-methylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 6737401
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate (CID 164741064) is methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate is COC(=O)[C@H](CCCNC(=O)OC(C)(C)C)NC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate?
The InChIKey is FQVQJIMAHRWJEN-JTQLQIEISA-N. The full InChI is InChI=1S/C16H23N3O7S/c1-16(2,3)26-15(22)17-9-5-6-10(14(21)25-4)18-13(20)11-7-8-12(27-11)19(23)24/h7-8,10H,5-6,9H2,1-4H3,(H,17,22)(H,18,20)/t10-/m0/s1.
What are the key properties of methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate?
methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate has a molecular weight of 401.44 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(5-nitrothiophene-2-carbonyl)amino]pentanoate is sourced from PubChem (CID 164741064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).