methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate

C23H36N2O5 — CID 11339175

IUPACmethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(C)C
InChIInChI=1S/C23H36N2O5/c1-13(2)20(23(28)29-9)24-21(26)18-11-10-17(12-19(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h10-16,20H,1-9H3,(H,24,26)/t20-/m0/s1
InChIKeyBGSQJLBMFYVHEF-FQEVSTJZSA-N
MW420.55 g/mol
LogP3.66
Rot. Bonds9

About methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate

methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate (PubChem CID 11339175) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate
PubChem CID11339175
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(C)C
InChIInChI=1S/C23H36N2O5/c1-13(2)20(23(28)29-9)24-21(26)18-11-10-17(12-19(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h10-16,20H,1-9H3,(H,24,26)/t20-/m0/s1
InChIKeyBGSQJLBMFYVHEF-FQEVSTJZSA-N
XLogP3.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate (CID 11339175) is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate?
The InChIKey is BGSQJLBMFYVHEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-13(2)20(23(28)29-9)24-21(26)18-11-10-17(12-19(18)30-16(7)8)22(27)25(14(3)4)15(5)6/h10-16,20H,1-9H3,(H,24,26)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate has a molecular weight of 420.55 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11339175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).