methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate

C16H22ClNO4 — CID 174326365

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

About methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate (PubChem CID 174326365) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
PubChem CID174326365
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(OC)c(Cl)c1
InChIInChI=1S/C16H22ClNO4/c1-10(2)7-13(16(20)22-4)18-15(19)9-11-5-6-14(21-3)12(17)8-11/h5-6,8,10,13H,7,9H2,1-4H3,(H,18,19)/t13-/m0/s1
InChIKeyQJHLODHHCVTSJT-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-[(3-chloro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoate
CID 944223
methyl (2S)-2-[[2-(4-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoate
CID 57259362
methyl (2S)-2-[[2-[2-(5-chloro-2-methoxyphenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8616671
methyl 2-[[2-(4-cyanophenyl)acetyl]amino]-4-methylpentanoate
CID 62403491
methyl (2R)-2-[[2-[2-(4-chlorophenyl)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 9229346
1,2-dimethoxybenzene;methyl 2-acetamido-4-methylpentanoate
CID 174673868
methyl (2R)-3-(3-chloro-4-methoxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 164901677
methyl (2S)-2-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylpentanoate
CID 7324378
methyl 2-[(3,4-dichlorophenyl)methylamino]-4-methylpentanoate
CID 43230623
(2R)-2-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-4-methylpentanoic acid
CID 78975845
2-(3-chloro-4-methoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 110767026
2-(3-chloro-4-methoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 96662357

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate (CID 174326365) is methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
The InChIKey is QJHLODHHCVTSJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-10(2)7-13(16(20)22-4)18-15(19)9-11-5-6-14(21-3)12(17)8-11/h5-6,8,10,13H,7,9H2,1-4H3,(H,18,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(3-chloro-4-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-(3-chloro-4-methoxyphenyl)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 174326365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).