3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid

C31H56N2O12 — CID 87704608

IUPAC3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCC(=O)OC(C)OC(=O)NCC(CC(=O)O)CC(C)C.CCCC(OC(=O)NCC(CC(=O)O)CC(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H33NO6.C13H23NO6/c1-7-8-15(24-16(22)18(4,5)6)25-17(23)19-11-13(9-12(2)3)10-14(20)21;1-8(2)5-11(6-12(16)17)7-14-13(18)20-10(4)19-9(3)15/h12-13,15H,7-11H2,1-6H3,(H,19,23)(H,20,21);8,10-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyPVLDVTFFBNOHOD-UHFFFAOYSA-N
MW648.79 g/mol
LogP5.32
Rot. Bonds18

About 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid

3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid (PubChem CID 87704608) has the molecular formula C31H56N2O12 and a molecular weight of 648.79 g/mol. Its IUPAC name is 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
PubChem CID87704608
Molecular FormulaC31H56N2O12
Molecular Weight648.79 g/mol
Exact Mass648.38
IUPAC Name3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid
SMILESCC(=O)OC(C)OC(=O)NCC(CC(=O)O)CC(C)C.CCCC(OC(=O)NCC(CC(=O)O)CC(C)C)OC(=O)C(C)(C)C
InChIInChI=1S/C18H33NO6.C13H23NO6/c1-7-8-15(24-16(22)18(4,5)6)25-17(23)19-11-13(9-12(2)3)10-14(20)21;1-8(2)5-11(6-12(16)17)7-14-13(18)20-10(4)19-9(3)15/h12-13,15H,7-11H2,1-6H3,(H,19,23)(H,20,21);8,10-11H,5-7H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyPVLDVTFFBNOHOD-UHFFFAOYSA-N
XLogP5.32
TPSA203.86 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3S)-3-[[1-(2,2-dimethyl-3-nitrooxypropanoyl)oxyethoxycarbonylamino]methyl]-5-methylhexanoic acid
CID 53373179
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512
(4S)-4-[3-[[(1R)-1-acetyloxyethoxy]carbonylamino]propyl]-6-methylheptanoic acid
CID 87295169
(3S)-5-methyl-3-[[1-(4-nitrooxybutanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 87367836
(3S)-5-methyl-3-[(3-propylhex-1-en-2-ylamino)methyl]hexanoic acid
CID 155273791
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
CID 139358946
(3S,5R)-3-[[(1R)-1-acetyloxyethoxy]carbonylamino]-5-methylheptanoic acid
CID 87296210
3-[[[2-(2,2-dimethylpropanoylamino)acetyl]amino]methyl]-5-methylhexanoic acid
CID 65493920

Frequently Asked Questions

What is the IUPAC name of 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid (CID 87704608) is 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid is CC(=O)OC(C)OC(=O)NCC(CC(=O)O)CC(C)C.CCCC(OC(=O)NCC(CC(=O)O)CC(C)C)OC(=O)C(C)(C)C.
What is the InChIKey of 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid?
The InChIKey is PVLDVTFFBNOHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6.C13H23NO6/c1-7-8-15(24-16(22)18(4,5)6)25-17(23)19-11-13(9-12(2)3)10-14(20)21;1-8(2)5-11(6-12(16)17)7-14-13(18)20-10(4)19-9(3)15/h12-13,15H,7-11H2,1-6H3,(H,19,23)(H,20,21);8,10-11H,5-7H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid?
3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid has a molecular weight of 648.79 g/mol, XLogP of 5.32, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-acetyloxyethoxycarbonylamino)methyl]-5-methylhexanoic acid;3-[[1-(2,2-dimethylpropanoyloxy)butoxycarbonylamino]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 87704608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).