methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C12H22ClNO4 — CID 155642918

IUPACmethyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@@H](Cl)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO4/c1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4/h9H,5-8H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyXWRWKMOQTXXGMH-VIFPVBQESA-N
MW279.76 g/mol
LogP2.46
Rot. Bonds6

About methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 155642918) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID155642918
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Namemethyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCOC(=O)[C@@H](Cl)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22ClNO4/c1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4/h9H,5-8H2,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyXWRWKMOQTXXGMH-VIFPVBQESA-N
XLogP2.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-6-(methoxycarbonylamino)hexanoate
CID 131859175
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
methyl 2-[1-(hydroxyamino)ethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 153452651
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[6-hydroxy-5-(hydroxymethyl)hexyl]carbamate
CID 142613690
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 155642918) is methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@@H](Cl)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is XWRWKMOQTXXGMH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22ClNO4/c1-12(2,3)18-11(16)14-8-6-5-7-9(13)10(15)17-4/h9H,5-8H2,1-4H3,(H,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 279.76 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 155642918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).