ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate

C21H31NO5 — CID 100768779

IUPACethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)cc1C(=O)OCC
InChIInChI=1S/C21H31NO5/c1-5-12-26-18-11-10-16(14-17(18)19(23)25-7-3)22-20(24)21(4,15-8-9-15)27-13-6-2/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,22,24)/t21-/m0/s1
InChIKeyHQFQVGFWZZWVKE-NRFANRHFSA-N
MW377.48 g/mol
LogP4.19
Rot. Bonds11

About ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate

ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate (PubChem CID 100768779) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate
PubChem CID100768779
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate
SMILESCCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)cc1C(=O)OCC
InChIInChI=1S/C21H31NO5/c1-5-12-26-18-11-10-16(14-17(18)19(23)25-7-3)22-20(24)21(4,15-8-9-15)27-13-6-2/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,22,24)/t21-/m0/s1
InChIKeyHQFQVGFWZZWVKE-NRFANRHFSA-N
XLogP4.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chloro-4-propoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 100718617
(2S)-2-cyclopropyl-N-(4-ethoxy-3-methylphenyl)-2-propoxypropanamide
CID 100718104
N-(3-cyano-4-propoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 133205489
ethyl 5-[[(2S)-2-methyl-2-propoxyheptanoyl]amino]-2-propoxybenzoate
CID 100766340
methyl 2-butoxy-5-[(2-cyclopropyl-2-methoxypropanoyl)amino]benzoate
CID 133229936
ethyl 2-ethoxy-5-[[(2R)-2-methyl-2-propoxybutanoyl]amino]benzoate
CID 100764118
methyl 5-[[(2R)-2-cyclopropyl-2-ethoxypropanoyl]amino]-2-methoxybenzoate
CID 100763279
ethyl 2-butoxy-5-[[(2S)-2-ethoxy-2-methylpentanoyl]amino]benzoate
CID 100760105
(2S)-2-cyclopropyl-2-propoxy-N-(6-propoxy-3-pyridinyl)propanamide
CID 100778739
ethyl 2-ethoxy-5-[[4-methyl-2-(2-methylpropyl)-2-propoxypentanoyl]amino]benzoate
CID 100765542
(2S)-2-cyclopropyl-N-(4-ethoxy-3,5-dimethylphenyl)-2-propoxypropanamide
CID 100718308
(2R)-N-(4-butoxyphenyl)-2-cyclopropyl-2-propoxypropanamide
CID 100717361

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate?
The IUPAC name of ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate (CID 100768779) is ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate.
What is the SMILES notation for ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate?
The canonical SMILES for ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate is CCCOc1ccc(NC(=O)[C@@](C)(OCCC)C2CC2)cc1C(=O)OCC.
What is the InChIKey of ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate?
The InChIKey is HQFQVGFWZZWVKE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-12-26-18-11-10-16(14-17(18)19(23)25-7-3)22-20(24)21(4,15-8-9-15)27-13-6-2/h10-11,14-15H,5-9,12-13H2,1-4H3,(H,22,24)/t21-/m0/s1.
What are the key properties of ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate?
ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate has a molecular weight of 377.48 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S)-2-cyclopropyl-2-propoxypropanoyl]amino]-2-propoxybenzoate is sourced from PubChem (CID 100768779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).