[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate

C23H28N2O5 — CID 8920684

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N2O5/c1-15(21(27)25-18-7-6-8-19(13-18)29-5)30-20(26)14-24-22(28)16-9-11-17(12-10-16)23(2,3)4/h6-13,15H,14H2,1-5H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyZIZWTVOOLQBFKM-HNNXBMFYSA-N
MW412.49 g/mol
LogP3.29
Rot. Bonds7

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 8920684) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID8920684
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H28N2O5/c1-15(21(27)25-18-7-6-8-19(13-18)29-5)30-20(26)14-24-22(28)16-9-11-17(12-10-16)23(2,3)4/h6-13,15H,14H2,1-5H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyZIZWTVOOLQBFKM-HNNXBMFYSA-N
XLogP3.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 42963490
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709193
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7709194
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 7831456
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 2082200
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884337
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 7884294
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882302
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920281
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788358
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838427

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate (CID 8920684) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate is COc1cccc(NC(=O)[C@H](C)OC(=O)CNC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is ZIZWTVOOLQBFKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-15(21(27)25-18-7-6-8-19(13-18)29-5)30-20(26)14-24-22(28)16-9-11-17(12-10-16)23(2,3)4/h6-13,15H,14H2,1-5H3,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 412.49 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 8920684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).