1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate

C29H53NO7 — CID 139749878

IUPAC1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@](C(=O)OCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C29H53NO7/c1-9-12-14-15-16-17-18-19-23(21-24(31)37-28(6,7)8)25(32)30-29(22(4)5,26(33)35-11-3)27(34)36-20-13-10-2/h22-23H,9-21H2,1-8H3,(H,30,32)/t23-,29+/m1/s1
InChIKeyLWENZTRYMUTSMK-BTYSJIOQSA-N
MW527.74 g/mol
LogP5.89
Rot. Bonds19

About 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate

1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate (PubChem CID 139749878) has the molecular formula C29H53NO7 and a molecular weight of 527.74 g/mol. Its IUPAC name is 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
PubChem CID139749878
Molecular FormulaC29H53NO7
Molecular Weight527.74 g/mol
Exact Mass527.38
IUPAC Name1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
SMILESCCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@](C(=O)OCC)(C(=O)OCCCC)C(C)C
InChIInChI=1S/C29H53NO7/c1-9-12-14-15-16-17-18-19-23(21-24(31)37-28(6,7)8)25(32)30-29(22(4)5,26(33)35-11-3)27(34)36-20-13-10-2/h22-23H,9-21H2,1-8H3,(H,30,32)/t23-,29+/m1/s1
InChIKeyLWENZTRYMUTSMK-BTYSJIOQSA-N
XLogP5.89
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.74
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-oxo-2-(phenylmethoxyamino)ethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate
CID 139749763
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
tert-butyl (3R)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)dodecanoate
CID 139749837
tert-butyl (3S)-3-aminodecanoate
CID 165357180
tert-butyl (3R)-3-[[1-(methylamino)-1-oxopropan-2-yl]carbamoyl]heptanoate
CID 54412999
1-O-tert-butyl 10-O-pentyl 3-methyldecanedioate
CID 173342671
tert-butyl 3-methyloctanoate
CID 118562795
tert-butyl (3R)-3-[[(2R,3R)-1,3-diacetyloxybutan-2-yl]carbamoyl]dodecanoate
CID 139749728
diethyl 2-octylbutanedioate
CID 15054026
1-O-butyl 4-O-tert-butyl (2R)-2-hydroxybutanedioate
CID 129183738
tert-butyl 3,5-dimethyldodecanoate
CID 118536069
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate (CID 139749878) is 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate is CCCCCCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N[C@@](C(=O)OCC)(C(=O)OCCCC)C(C)C.
What is the InChIKey of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
The InChIKey is LWENZTRYMUTSMK-BTYSJIOQSA-N. The full InChI is InChI=1S/C29H53NO7/c1-9-12-14-15-16-17-18-19-23(21-24(31)37-28(6,7)8)25(32)30-29(22(4)5,26(33)35-11-3)27(34)36-20-13-10-2/h22-23H,9-21H2,1-8H3,(H,30,32)/t23-,29+/m1/s1.
What are the key properties of 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate?
1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate has a molecular weight of 527.74 g/mol, XLogP of 5.89, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-ethyl (2S)-2-[[(2R)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]undecanoyl]amino]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 139749878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).