methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate

C19H29N3O5 — CID 8817915

IUPACmethyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C19H29N3O5/c1-13(2)10-16(19(25)27-5)21-18(24)12-22(3)11-17(23)20-14-6-8-15(26-4)9-7-14/h6-9,13,16H,10-12H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyWPOBBTHPADOAID-INIZCTEOSA-N
MW379.46 g/mol
LogP1.27
Rot. Bonds10

About methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 8817915) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
PubChem CID8817915
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Namemethyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C19H29N3O5/c1-13(2)10-16(19(25)27-5)21-18(24)12-22(3)11-17(23)20-14-6-8-15(26-4)9-7-14/h6-9,13,16H,10-12H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyWPOBBTHPADOAID-INIZCTEOSA-N
XLogP1.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate
CID 8551951
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
N-(4-methoxyphenyl)-2-[methyl(2-methylpropyl)amino]acetamide
CID 167278425
2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-N-propan-2-ylacetamide
CID 8818117
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222696
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222694
2-[[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 40942275
methyl (2S)-2-[[4-[(4-methoxyphenyl)carbamoyl]piperazine-1-carbonyl]amino]-4-methylpentanoate
CID 126483001
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
N-[2-(4-methoxyanilino)-2-oxoethyl]-N,3-dimethylbutanamide
CID 9438619
methyl (2R)-4-methyl-2-[[(3R)-3-methyl-5-(4-methylanilino)-5-oxopentanoyl]amino]pentanoate
CID 7321915
2-[2-cyanopropyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 47117936

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate (CID 8817915) is methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)CN(C)CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
The InChIKey is WPOBBTHPADOAID-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-13(2)10-16(19(25)27-5)21-18(24)12-22(3)11-17(23)20-14-6-8-15(26-4)9-7-14/h6-9,13,16H,10-12H2,1-5H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 379.46 g/mol, XLogP of 1.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8817915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).