tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate

C20H29N3O7 — CID 97348067

IUPACtert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate
SMILESCCOc1ccc(C(=O)N(CCNC(C)=O)[C@@H](C)C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H29N3O7/c1-7-29-17-9-8-15(12-16(17)23(27)28)18(25)22(11-10-21-14(3)24)13(2)19(26)30-20(4,5)6/h8-9,12-13H,7,10-11H2,1-6H3,(H,21,24)/t13-/m0/s1
InChIKeyUBDYHTCJZFFADA-ZDUSSCGKSA-N
MW423.47 g/mol
LogP2.30
Rot. Bonds9

About tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate

tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate (PubChem CID 97348067) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate
PubChem CID97348067
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Nametert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate
SMILESCCOc1ccc(C(=O)N(CCNC(C)=O)[C@@H](C)C(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H29N3O7/c1-7-29-17-9-8-15(12-16(17)23(27)28)18(25)22(11-10-21-14(3)24)13(2)19(26)30-20(4,5)6/h8-9,12-13H,7,10-11H2,1-6H3,(H,21,24)/t13-/m0/s1
InChIKeyUBDYHTCJZFFADA-ZDUSSCGKSA-N
XLogP2.30
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
4-ethoxy-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120827071
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide
CID 120884384
N-(2-aminoethyl)-4-ethoxy-3-nitro-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884383
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
tert-butyl 4-[(2-methylpropan-2-yl)oxy]-3-nitrobenzoate
CID 118992982
3-nitro-4-[1-oxo-1-(propylamino)propan-2-yl]oxybenzoic acid
CID 43216807
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 9306209

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate (CID 97348067) is tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate is CCOc1ccc(C(=O)N(CCNC(C)=O)[C@@H](C)C(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate?
The InChIKey is UBDYHTCJZFFADA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-7-29-17-9-8-15(12-16(17)23(27)28)18(25)22(11-10-21-14(3)24)13(2)19(26)30-20(4,5)6/h8-9,12-13H,7,10-11H2,1-6H3,(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate?
tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-acetamidoethyl-(4-ethoxy-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 97348067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).