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

C27H36N2O5 — CID 11282778

IUPACmethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C
InChIInChI=1S/C27H36N2O5/c1-17(2)29(18(3)4)26(31)21-13-14-22(24(16-21)34-19(5)6)25(30)28-23(27(32)33-7)15-20-11-9-8-10-12-20/h8-14,16-19,23H,15H2,1-7H3,(H,28,30)/t23-/m0/s1
InChIKeyBUNMNJYWFBDRLS-QHCPKHFHSA-N
MW468.59 g/mol
LogP4.25
Rot. Bonds10

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

methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate (PubChem CID 11282778) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate
PubChem CID11282778
Molecular FormulaC27H36N2O5
Molecular Weight468.59 g/mol
Exact Mass468.26
IUPAC Namemethyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C
InChIInChI=1S/C27H36N2O5/c1-17(2)29(18(3)4)26(31)21-13-14-22(24(16-21)34-19(5)6)25(30)28-23(27(32)33-7)15-20-11-9-8-10-12-20/h8-14,16-19,23H,15H2,1-7H3,(H,28,30)/t23-/m0/s1
InChIKeyBUNMNJYWFBDRLS-QHCPKHFHSA-N
XLogP4.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.25
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-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate (CID 11282778) is methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(=O)N(C(C)C)C(C)C)cc1OC(C)C.
What is the InChIKey of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate?
The InChIKey is BUNMNJYWFBDRLS-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-17(2)29(18(3)4)26(31)21-13-14-22(24(16-21)34-19(5)6)25(30)28-23(27(32)33-7)15-20-11-9-8-10-12-20/h8-14,16-19,23H,15H2,1-7H3,(H,28,30)/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[4-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate has a molecular weight of 468.59 g/mol, XLogP of 4.25, 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-[di(propan-2-yl)carbamoyl]-2-propan-2-yloxybenzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11282778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).