methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H22ClNO4 — CID 67583664

IUPACmethyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(C)cc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO4/c1-10-6-11(8-12(17)7-10)9-13(14(19)21-5)18-15(20)22-16(2,3)4/h6-8,13H,9H2,1-5H3,(H,18,20)/t13-/m0/s1
InChIKeyKWFUTAUAQJOTDS-ZDUSSCGKSA-N
MW327.81 g/mol
LogP3.26
Rot. Bonds4

About methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 67583664) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID67583664
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](Cc1cc(C)cc(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO4/c1-10-6-11(8-12(17)7-10)9-13(14(19)21-5)18-15(20)22-16(2,3)4/h6-8,13H,9H2,1-5H3,(H,18,20)/t13-/m0/s1
InChIKeyKWFUTAUAQJOTDS-ZDUSSCGKSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 67583664) is methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1cc(C)cc(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is KWFUTAUAQJOTDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-10-6-11(8-12(17)7-10)9-13(14(19)21-5)18-15(20)22-16(2,3)4/h6-8,13H,9H2,1-5H3,(H,18,20)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 327.81 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-chloro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 67583664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).