methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate

C23H36N2O5 — CID 11407507

IUPACmethyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C
InChIInChI=1S/C23H36N2O5/c1-14(2)12-25(13-15(3)4)22(27)18-9-10-19(20(11-18)30-16(5)6)21(26)24-17(7)23(28)29-8/h9-11,14-17H,12-13H2,1-8H3,(H,24,26)/t17-/m0/s1
InChIKeyZJZYXKXGVBBPPS-KRWDZBQOSA-N
MW420.55 g/mol
LogP3.52
Rot. Bonds10

About methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate

methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate (PubChem CID 11407507) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate
PubChem CID11407507
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Namemethyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C
InChIInChI=1S/C23H36N2O5/c1-14(2)12-25(13-15(3)4)22(27)18-9-10-19(20(11-18)30-16(5)6)21(26)24-17(7)23(28)29-8/h9-11,14-17H,12-13H2,1-8H3,(H,24,26)/t17-/m0/s1
InChIKeyZJZYXKXGVBBPPS-KRWDZBQOSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate (CID 11407507) is methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(C(=O)N(CC(C)C)CC(C)C)cc1OC(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate?
The InChIKey is ZJZYXKXGVBBPPS-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H36N2O5/c1-14(2)12-25(13-15(3)4)22(27)18-9-10-19(20(11-18)30-16(5)6)21(26)24-17(7)23(28)29-8/h9-11,14-17H,12-13H2,1-8H3,(H,24,26)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate?
methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate has a molecular weight of 420.55 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[bis(2-methylpropyl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]propanoate is sourced from PubChem (CID 11407507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).