methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate

C19H28ClN3O5 — CID 8794057

IUPACmethyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1OC)C(=O)OC
InChIInChI=1S/C19H28ClN3O5/c1-6-12(2)18(19(26)28-5)22-17(25)11-23(3)10-16(24)21-14-9-13(20)7-8-15(14)27-4/h7-9,12,18H,6,10-11H2,1-5H3,(H,21,24)(H,22,25)/t12-,18-/m0/s1
InChIKeyVHDLAAHHMDZYEA-SGTLLEGYSA-N
MW413.90 g/mol
LogP1.92
Rot. Bonds10

About methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate (PubChem CID 8794057) has the molecular formula C19H28ClN3O5 and a molecular weight of 413.90 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate
PubChem CID8794057
Molecular FormulaC19H28ClN3O5
Molecular Weight413.90 g/mol
Exact Mass413.17
IUPAC Namemethyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1OC)C(=O)OC
InChIInChI=1S/C19H28ClN3O5/c1-6-12(2)18(19(26)28-5)22-17(25)11-23(3)10-16(24)21-14-9-13(20)7-8-15(14)27-4/h7-9,12,18H,6,10-11H2,1-5H3,(H,21,24)(H,22,25)/t12-,18-/m0/s1
InChIKeyVHDLAAHHMDZYEA-SGTLLEGYSA-N
XLogP1.92
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

2-[[2-[bis[(2S)-butan-2-yl]amino]-2-oxoethyl]-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 8794021
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CID 9222334
methyl (2S,3R)-3-methyl-2-[[2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]acetyl]amino]pentanoate
CID 8550979
2-[2-aminoethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 62686650
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-ethoxyphenyl)acetamide
CID 9222402
N-(5-chloro-2-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]amino]acetamide
CID 9348008
2-[acetyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 113158224
N-(5-chloro-2-methoxyphenyl)-2-[[2-(2,6-diethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9222409
2-[(2-amino-2-methylpropyl)-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 120847420
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 2540668
methyl 3-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]thiophene-2-carboxylate
CID 24566418
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 27245883

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate (CID 8794057) is methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)CN(C)CC(=O)Nc1cc(Cl)ccc1OC)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate?
The InChIKey is VHDLAAHHMDZYEA-SGTLLEGYSA-N. The full InChI is InChI=1S/C19H28ClN3O5/c1-6-12(2)18(19(26)28-5)22-17(25)11-23(3)10-16(24)21-14-9-13(20)7-8-15(14)27-4/h7-9,12,18H,6,10-11H2,1-5H3,(H,21,24)(H,22,25)/t12-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate has a molecular weight of 413.90 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8794057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).