4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate

C22H36N2O6 — CID 177339941

IUPAC4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
SMILESCOC(C)COC(=O)C(NC(=O)C(N)C(C)C)C(C)C.COc1ccc(C=O)cc1
InChIInChI=1S/C14H28N2O4.C8H8O2/c1-8(2)11(15)13(17)16-12(9(3)4)14(18)20-7-10(5)19-6;1-10-8-4-2-7(6-9)3-5-8/h8-12H,7,15H2,1-6H3,(H,16,17);2-6H,1H3
InChIKeyVPEQEHQBBUTODA-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.20
Rot. Bonds10

About 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate

4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate (PubChem CID 177339941) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
PubChem CID177339941
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
SMILESCOC(C)COC(=O)C(NC(=O)C(N)C(C)C)C(C)C.COc1ccc(C=O)cc1
InChIInChI=1S/C14H28N2O4.C8H8O2/c1-8(2)11(15)13(17)16-12(9(3)4)14(18)20-7-10(5)19-6;1-10-8-4-2-7(6-9)3-5-8/h8-12H,7,15H2,1-6H3,(H,16,17);2-6H,1H3
InChIKeyVPEQEHQBBUTODA-UHFFFAOYSA-N
XLogP2.20
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 176672908
2-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672924
2-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]oxypropyl 4-acetyloxybenzoate
CID 176672885
4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 46780459
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
4-(4-methoxybenzoyl)benzaldehyde
CID 56593020
(2R)-2-amino-N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 79011400
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
1-amino-N-[4-(4-methoxyphenyl)butan-2-yl]cyclopentane-1-carboxamide
CID 119288107
2-(4-formylphenoxy)propyl N-tert-butylcarbamate
CID 140519013
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495

Frequently Asked Questions

What is the IUPAC name of 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate?
The IUPAC name of 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate (CID 177339941) is 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate?
The canonical SMILES for 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate is COC(C)COC(=O)C(NC(=O)C(N)C(C)C)C(C)C.COc1ccc(C=O)cc1.
What is the InChIKey of 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate?
The InChIKey is VPEQEHQBBUTODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4.C8H8O2/c1-8(2)11(15)13(17)16-12(9(3)4)14(18)20-7-10(5)19-6;1-10-8-4-2-7(6-9)3-5-8/h8-12H,7,15H2,1-6H3,(H,16,17);2-6H,1H3.
What are the key properties of 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate?
4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate has a molecular weight of 424.54 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybenzaldehyde;2-methoxypropyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 177339941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).