methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride

C21H41ClN2O9 — CID 158711203

IUPACmethanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride
SMILESCC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CO.COC(=O)[C@@H](N)CCCC(C)=O.Cl
InChIInChI=1S/C12H21NO5.C8H15NO3.CH4O.ClH/c1-8(14)6-5-7-9(10(15)16)13-11(17)18-12(2,3)4;1-6(10)4-3-5-7(9)8(11)12-2;1-2;/h9H,5-7H2,1-4H3,(H,13,17)(H,15,16);7H,3-5,9H2,1-2H3;2H,1H3;1H/t9-;7-;;/m00../s1
InChIKeyFIDGOKCMIYAOGC-FYLOVAOWSA-N
MW501.02 g/mol
LogP2.00
Rot. Bonds11

About methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride

methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride (PubChem CID 158711203) has the molecular formula C21H41ClN2O9 and a molecular weight of 501.02 g/mol. Its IUPAC name is methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride.

Molecular Properties

Compound Namemethanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride
PubChem CID158711203
Molecular FormulaC21H41ClN2O9
Molecular Weight501.02 g/mol
Exact Mass500.25
IUPAC Namemethanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride
SMILESCC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CO.COC(=O)[C@@H](N)CCCC(C)=O.Cl
InChIInChI=1S/C12H21NO5.C8H15NO3.CH4O.ClH/c1-8(14)6-5-7-9(10(15)16)13-11(17)18-12(2,3)4;1-6(10)4-3-5-7(9)8(11)12-2;1-2;/h9H,5-7H2,1-4H3,(H,13,17)(H,15,16);7H,3-5,9H2,1-2H3;2H,1H3;1H/t9-;7-;;/m00../s1
InChIKeyFIDGOKCMIYAOGC-FYLOVAOWSA-N
XLogP2.00
TPSA182.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.02
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride with MolForge

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Related Compounds

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoate
CID 59280412
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
(2R)-5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 13190153
acetic acid;7-O-tert-butyl 1-O-methyl (2S)-2,6-diaminoheptanedioate
CID 88744154
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
5-(2-methoxyethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 103409961

Frequently Asked Questions

What is the IUPAC name of methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride?
The IUPAC name of methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride (CID 158711203) is methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride.
What is the SMILES notation for methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride?
The canonical SMILES for methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride is CC(=O)CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.CO.COC(=O)[C@@H](N)CCCC(C)=O.Cl.
What is the InChIKey of methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride?
The InChIKey is FIDGOKCMIYAOGC-FYLOVAOWSA-N. The full InChI is InChI=1S/C12H21NO5.C8H15NO3.CH4O.ClH/c1-8(14)6-5-7-9(10(15)16)13-11(17)18-12(2,3)4;1-6(10)4-3-5-7(9)8(11)12-2;1-2;/h9H,5-7H2,1-4H3,(H,13,17)(H,15,16);7H,3-5,9H2,1-2H3;2H,1H3;1H/t9-;7-;;/m00../s1.
What are the key properties of methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride?
methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride has a molecular weight of 501.02 g/mol, XLogP of 2.00, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl (2S)-2-amino-6-oxoheptanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxoheptanoic acid;hydrochloride is sourced from PubChem (CID 158711203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).