methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate

C17H21Cl2NO5 — CID 9203213

IUPACmethyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C17H21Cl2NO5/c1-4-10(2)16(17(23)24-3)20-14(21)9-25-15(22)8-11-5-6-12(18)13(19)7-11/h5-7,10,16H,4,8-9H2,1-3H3,(H,20,21)/t10-,16-/m0/s1
InChIKeyYTYCFONZJJYCJG-QFYYESIMSA-N
MW390.26 g/mol
LogP2.78
Rot. Bonds8

About methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate (PubChem CID 9203213) has the molecular formula C17H21Cl2NO5 and a molecular weight of 390.26 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
PubChem CID9203213
Molecular FormulaC17H21Cl2NO5
Molecular Weight390.26 g/mol
Exact Mass389.08
IUPAC Namemethyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C17H21Cl2NO5/c1-4-10(2)16(17(23)24-3)20-14(21)9-25-15(22)8-11-5-6-12(18)13(19)7-11/h5-7,10,16H,4,8-9H2,1-3H3,(H,20,21)/t10-,16-/m0/s1
InChIKeyYTYCFONZJJYCJG-QFYYESIMSA-N
XLogP2.78
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229352
2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanamide
CID 78773290
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203232
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylpentanoic acid
CID 61172231
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-(3,4-dichlorophenyl)acetate
CID 9203223
[2-(ethylamino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 2514718
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725126
methyl (2R,3S)-2-[[2-[2-(4-chlorophenoxy)acetyl]oxyacetyl]amino]-3-methylpentanoate
CID 9229423
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 7724671
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
methyl 2-(3,4-dichlorophenyl)acetate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 160802839
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-(3,4-dichlorophenyl)acetate
CID 7725051

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate (CID 9203213) is methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)COC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate?
The InChIKey is YTYCFONZJJYCJG-QFYYESIMSA-N. The full InChI is InChI=1S/C17H21Cl2NO5/c1-4-10(2)16(17(23)24-3)20-14(21)9-25-15(22)8-11-5-6-12(18)13(19)7-11/h5-7,10,16H,4,8-9H2,1-3H3,(H,20,21)/t10-,16-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate has a molecular weight of 390.26 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[2-[2-(3,4-dichlorophenyl)acetyl]oxyacetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 9203213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).