methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate

C16H18N2O4S — CID 95307568

IUPACmethyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate
SMILESCC[C@@](NCc1csc([N+](=O)[O-])c1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-3-16(15(19)22-2,13-7-5-4-6-8-13)17-10-12-9-14(18(20)21)23-11-12/h4-9,11,17H,3,10H2,1-2H3/t16-/m0/s1
InChIKeyGVOWCPMGWASMSQ-INIZCTEOSA-N
MW334.40 g/mol
LogP3.22
Rot. Bonds7

About methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate

methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate (PubChem CID 95307568) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate
PubChem CID95307568
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Namemethyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate
SMILESCC[C@@](NCc1csc([N+](=O)[O-])c1)(C(=O)OC)c1ccccc1
InChIInChI=1S/C16H18N2O4S/c1-3-16(15(19)22-2,13-7-5-4-6-8-13)17-10-12-9-14(18(20)21)23-11-12/h4-9,11,17H,3,10H2,1-2H3/t16-/m0/s1
InChIKeyGVOWCPMGWASMSQ-INIZCTEOSA-N
XLogP3.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(5-nitrothiophen-3-yl)methyl]propan-2-amine
CID 60811398
2-methyl-2-[(5-nitrothiophen-3-yl)methylamino]propane-1,3-diol
CID 79811416
methyl 2-(benzylamino)-2,3-diphenylpropanoate
CID 113225267
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445
methyl 4-methyl-3-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60810872
(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol
CID 111449899
N-[(5-nitrothiophen-3-yl)methyl]butan-1-amine
CID 60811802
4-methyl-N-[(5-nitrothiophen-3-yl)methyl]-2-propoxyaniline
CID 60935404
methyl 4-fluoro-2-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811028
2-ethoxy-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811013
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
CID 107253855

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate (CID 95307568) is methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate is CC[C@@](NCc1csc([N+](=O)[O-])c1)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate?
The InChIKey is GVOWCPMGWASMSQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-3-16(15(19)22-2,13-7-5-4-6-8-13)17-10-12-9-14(18(20)21)23-11-12/h4-9,11,17H,3,10H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate?
methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate has a molecular weight of 334.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-nitrothiophen-3-yl)methylamino]-2-phenylbutanoate is sourced from PubChem (CID 95307568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).