ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H25N3O4S — CID 67611970

IUPACethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(\N)Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)s1
InChIInChI=1S/C16H25N3O4S/c1-5-22-14(20)12(19-15(21)23-16(2,3)4)8-10-6-7-11(24-10)9-13(17)18/h6-7,12H,5,8-9H2,1-4H3,(H3,17,18)(H,19,21)/t12-/m0/s1
InChIKeyQMAYRCIIUZRADC-LBPRGKRZSA-N
MW355.46 g/mol
LogP2.23
Rot. Bonds7

About ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67611970) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67611970
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Nameethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILES[H]/N=C(\N)Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)s1
InChIInChI=1S/C16H25N3O4S/c1-5-22-14(20)12(19-15(21)23-16(2,3)4)8-10-6-7-11(24-10)9-13(17)18/h6-7,12H,5,8-9H2,1-4H3,(H3,17,18)(H,19,21)/t12-/m0/s1
InChIKeyQMAYRCIIUZRADC-LBPRGKRZSA-N
XLogP2.23
TPSA114.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
(2S)-3-[5-(diaminomethylideneamino)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67614535
ethyl 3-(2-fluoro-4,5-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 158487425
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
[4-(2-amino-2-iminoethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 23659202
ethyl (2S)-3-(2-fluoro-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139770275
ethyl 3-[4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 172979316
3-[5-(4-methylphenyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880971
(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67611970) is ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is [H]/N=C(\N)Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC)s1.
What is the InChIKey of ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QMAYRCIIUZRADC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-5-22-14(20)12(19-15(21)23-16(2,3)4)8-10-6-7-11(24-10)9-13(17)18/h6-7,12H,5,8-9H2,1-4H3,(H3,17,18)(H,19,21)/t12-/m0/s1.
What are the key properties of ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 355.46 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[5-(2-amino-2-iminoethyl)thiophen-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).