tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid

C40H72N2O11 — CID 161037807

IUPACtert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid
SMILESCC(=O)CCCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)OC(C)(C)C)C(C)C.CC(=O)CCCCC(=O)O.CC(C)[C@H](N)C(=O)C[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO5.C13H25NO3.C7H12O3/c1-13(2)18(21-17(24)11-9-8-10-15(4)22)16(23)12-14(3)19(25)26-20(5,6)7;1-8(2)11(14)10(15)7-9(3)12(16)17-13(4,5)6;1-6(8)4-2-3-5-7(9)10/h13-14,18H,8-12H2,1-7H3,(H,21,24);8-9,11H,7,14H2,1-6H3;2-5H2,1H3,(H,9,10)/t14-,18+;9-,11+;/m11./s1
InChIKeyUAMFEVHWGSKPFY-OSKSVUMOSA-N
MW757.02 g/mol
LogP6.34
Rot. Bonds21

About tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid

tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid (PubChem CID 161037807) has the molecular formula C40H72N2O11 and a molecular weight of 757.02 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid
PubChem CID161037807
Molecular FormulaC40H72N2O11
Molecular Weight757.02 g/mol
Exact Mass756.51
IUPAC Nametert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid
SMILESCC(=O)CCCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)OC(C)(C)C)C(C)C.CC(=O)CCCCC(=O)O.CC(C)[C@H](N)C(=O)C[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H35NO5.C13H25NO3.C7H12O3/c1-13(2)18(21-17(24)11-9-8-10-15(4)22)16(23)12-14(3)19(25)26-20(5,6)7;1-8(2)11(14)10(15)7-9(3)12(16)17-13(4,5)6;1-6(8)4-2-3-5-7(9)10/h13-14,18H,8-12H2,1-7H3,(H,21,24);8-9,11H,7,14H2,1-6H3;2-5H2,1H3,(H,9,10)/t14-,18+;9-,11+;/m11./s1
InChIKeyUAMFEVHWGSKPFY-OSKSVUMOSA-N
XLogP6.34
TPSA213.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.02
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid with MolForge

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Related Compounds

tert-butyl (2R,5S)-5-amino-2-methyl-4-oxohexanoate;tert-butyl (2R,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate;methane;6-methoxy-6-oxohexanoic acid
CID 159723202
tert-butyl (2S,5S)-5-[(6-methoxy-6-oxohexanoyl)amino]-2-methyl-4-oxohexanoate
CID 157455298
(4R,7S)-7-methyl-8-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5,8-dioxooctanoic acid
CID 58065412
3-methyl-2-[[(2S)-3-methyl-2-[[6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoyl]amino]butanoyl]amino]butanoic acid
CID 142118833
tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[5-[(2-methylpropan-2-yl)oxy]-4-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
CID 174631288
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946725
tert-butyl (2S)-2-(3-acetamidopropanoylamino)-3-methylbutanoate
CID 80707260
6-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 177324906

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid?
The IUPAC name of tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid (CID 161037807) is tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid.
What is the SMILES notation for tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid?
The canonical SMILES for tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid is CC(=O)CCCCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)OC(C)(C)C)C(C)C.CC(=O)CCCCC(=O)O.CC(C)[C@H](N)C(=O)C[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid?
The InChIKey is UAMFEVHWGSKPFY-OSKSVUMOSA-N. The full InChI is InChI=1S/C20H35NO5.C13H25NO3.C7H12O3/c1-13(2)18(21-17(24)11-9-8-10-15(4)22)16(23)12-14(3)19(25)26-20(5,6)7;1-8(2)11(14)10(15)7-9(3)12(16)17-13(4,5)6;1-6(8)4-2-3-5-7(9)10/h13-14,18H,8-12H2,1-7H3,(H,21,24);8-9,11H,7,14H2,1-6H3;2-5H2,1H3,(H,9,10)/t14-,18+;9-,11+;/m11./s1.
What are the key properties of tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid?
tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid has a molecular weight of 757.02 g/mol, XLogP of 6.34, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-amino-2,6-dimethyl-4-oxoheptanoate;tert-butyl (2R,5S)-2,6-dimethyl-4-oxo-5-(6-oxoheptanoylamino)heptanoate;6-oxoheptanoic acid is sourced from PubChem (CID 161037807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).