bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate

C30H44N2O8 — CID 141238719

IUPACbis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate
SMILESCCCCC(C(=O)OC(C)(C)c1cc(OC)cc(OC)c1)C(N)(N)C(=O)OC(C)(C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C30H44N2O8/c1-10-11-12-25(26(33)39-28(2,3)19-13-21(35-6)17-22(14-19)36-7)30(31,32)27(34)40-29(4,5)20-15-23(37-8)18-24(16-20)38-9/h13-18,25H,10-12,31-32H2,1-9H3
InChIKeyMKVOJLQAAOWHQN-UHFFFAOYSA-N
MW560.69 g/mol
LogP4.40
Rot. Bonds14

About bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate

bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate (PubChem CID 141238719) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate.

Molecular Properties

Compound Namebis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate
PubChem CID141238719
Molecular FormulaC30H44N2O8
Molecular Weight560.69 g/mol
Exact Mass560.31
IUPAC Namebis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate
SMILESCCCCC(C(=O)OC(C)(C)c1cc(OC)cc(OC)c1)C(N)(N)C(=O)OC(C)(C)c1cc(OC)cc(OC)c1
InChIInChI=1S/C30H44N2O8/c1-10-11-12-25(26(33)39-28(2,3)19-13-21(35-6)17-22(14-19)36-7)30(31,32)27(34)40-29(4,5)20-15-23(37-8)18-24(16-20)38-9/h13-18,25H,10-12,31-32H2,1-9H3
InChIKeyMKVOJLQAAOWHQN-UHFFFAOYSA-N
XLogP4.40
TPSA141.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.69
LogP ≤ 54.40
H-Bond Donors ≤ 52
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

bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2-(2-aminoethylamino)octanedioate
CID 68732883
2-(3,5-dimethoxyphenyl)propan-2-yl 2-sulfanyl-4-triethoxysilylbutanoate
CID 87574998
2-(3,5-dimethoxyphenyl)propan-2-yl 4-sulfanyl-2-triethoxysilylbutanoate
CID 87574997
carbamoyl 2-(3,5-dimethoxyphenyl)propan-2-yl carbonate
CID 57022293
2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]propanoic acid
CID 3749994
2-[3-(hydroxymethyl)-5-methoxyphenyl]propan-2-yl N-[6-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]hexyl]carbamate
CID 66801800
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
CID 174557224
(2S)-2-[(1S)-1-(3,5-dimethoxyphenyl)ethyl]heptanoic acid
CID 125467434
2-(4-methoxyphenyl)propan-2-yl 2,2-dimethylbutanoate
CID 20813224
(2S)-2-[2-(3,5-dimethoxyphenyl)propan-2-yloxycarbonylamino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 2729209
3-amino-N-hexan-2-yl-5-methoxybenzamide
CID 81090278
methyl 2,2,3-trimethylheptanoate
CID 87200659

Frequently Asked Questions

What is the IUPAC name of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate?
The IUPAC name of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate (CID 141238719) is bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate.
What is the SMILES notation for bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate?
The canonical SMILES for bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate is CCCCC(C(=O)OC(C)(C)c1cc(OC)cc(OC)c1)C(N)(N)C(=O)OC(C)(C)c1cc(OC)cc(OC)c1.
What is the InChIKey of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate?
The InChIKey is MKVOJLQAAOWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-10-11-12-25(26(33)39-28(2,3)19-13-21(35-6)17-22(14-19)36-7)30(31,32)27(34)40-29(4,5)20-15-23(37-8)18-24(16-20)38-9/h13-18,25H,10-12,31-32H2,1-9H3.
What are the key properties of bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate?
bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate has a molecular weight of 560.69 g/mol, XLogP of 4.40, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(3,5-dimethoxyphenyl)propan-2-yl] 2,2-diamino-3-butylbutanedioate is sourced from PubChem (CID 141238719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).