[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C19H27N3O6 — CID 7568540

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC(C)C)C(C)C)cc1
InChIInChI=1S/C19H27N3O6/c1-11(2)16(22-17(24)13-6-8-14(27-5)9-7-13)18(25)28-10-15(23)21-19(26)20-12(3)4/h6-9,11-12,16H,10H2,1-5H3,(H,22,24)(H2,20,21,23,26)/t16-/m0/s1
InChIKeyOBOKELXIAOBWRK-INIZCTEOSA-N
MW393.44 g/mol
LogP1.23
Rot. Bonds8

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568540) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568540
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC(C)C)C(C)C)cc1
InChIInChI=1S/C19H27N3O6/c1-11(2)16(22-17(24)13-6-8-14(27-5)9-7-13)18(25)28-10-15(23)21-19(26)20-12(3)4/h6-9,11-12,16H,10H2,1-5H3,(H,22,24)(H2,20,21,23,26)/t16-/m0/s1
InChIKeyOBOKELXIAOBWRK-INIZCTEOSA-N
XLogP1.23
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7565016
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2582658
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591628
[2-(carbamoylamino)-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567179
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568416
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-benzamido-3-methylbutanoate
CID 55315761
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4-methoxyphenyl)acetate
CID 2519882
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 3691714
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568540) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCC(=O)NC(=O)NC(C)C)C(C)C)cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is OBOKELXIAOBWRK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-11(2)16(22-17(24)13-6-8-14(27-5)9-7-13)18(25)28-10-15(23)21-19(26)20-12(3)4/h6-9,11-12,16H,10H2,1-5H3,(H,22,24)(H2,20,21,23,26)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 393.44 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).