methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate

C16H22ClNO4 — CID 57259362

IUPACmethyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(Cl)cc1OC
InChIInChI=1S/C16H22ClNO4/c1-10(2)7-13(16(20)22-4)18-15(19)8-11-5-6-12(17)9-14(11)21-3/h5-6,9-10,13H,7-8H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyJSOXQELFLLRTPU-ZDUSSCGKSA-N
MW327.81 g/mol
LogP2.60
Rot. Bonds7

About methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate (PubChem CID 57259362) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
PubChem CID57259362
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(Cl)cc1OC
InChIInChI=1S/C16H22ClNO4/c1-10(2)7-13(16(20)22-4)18-15(19)8-11-5-6-12(17)9-14(11)21-3/h5-6,9-10,13H,7-8H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyJSOXQELFLLRTPU-ZDUSSCGKSA-N
XLogP2.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[2-[2-(5-chloro-2-methoxyphenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8616671
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 174326365
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
(2S)-2-[[2-(2-amino-4-chlorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 142782866
methyl (2R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9229346
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
methyl 2-[1-(2,5-dichlorophenyl)ethylamino]-4-methylpentanoate
CID 43688973
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl 2-[[2-[2-(3-chlorophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 46608421

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate (CID 57259362) is methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(Cl)cc1OC.
What is the InChIKey of methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
The InChIKey is JSOXQELFLLRTPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-10(2)7-13(16(20)22-4)18-15(19)8-11-5-6-12(17)9-14(11)21-3/h5-6,9-10,13H,7-8H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate has a molecular weight of 327.81 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 57259362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).