(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C22H27NO6 — CID 16577363

IUPAC(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1
InChIInChI=1S/C22H27NO6/c1-14(2)20(22(25)29-13-15-6-8-17(26-3)9-7-15)23-21(24)16-10-18(27-4)12-19(11-16)28-5/h6-12,14,20H,13H2,1-5H3,(H,23,24)/t20-/m0/s1
InChIKeyPKPLDLNHCIYUIP-FQEVSTJZSA-N
MW401.46 g/mol
LogP3.21
Rot. Bonds9

About (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 16577363) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID16577363
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(COC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1
InChIInChI=1S/C22H27NO6/c1-14(2)20(22(25)29-13-15-6-8-17(26-3)9-7-15)23-21(24)16-10-18(27-4)12-19(11-16)28-5/h6-12,14,20H,13H2,1-5H3,(H,23,24)/t20-/m0/s1
InChIKeyPKPLDLNHCIYUIP-FQEVSTJZSA-N
XLogP3.21
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
3,5-dimethoxy-N-[(2R)-1-[2-[(4-methoxyphenyl)methoxy]ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97256102
(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926629
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
1,3-benzothiazol-2-ylmethyl (2R)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 51510328
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306241
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925735
(4-methoxyphenyl)methyl (2S,3S)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
CID 16578612
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 16577363) is (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(COC(=O)[C@@H](NC(=O)c2cc(OC)cc(OC)c2)C(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is PKPLDLNHCIYUIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO6/c1-14(2)20(22(25)29-13-15-6-8-17(26-3)9-7-15)23-21(24)16-10-18(27-4)12-19(11-16)28-5/h6-12,14,20H,13H2,1-5H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 401.46 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16577363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).