(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride

C20H22ClNO7 — CID 175958288

IUPAC(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc2ccccc2)cc1OC.Cl
InChIInChI=1S/C20H21NO7.ClH/c1-26-16-9-8-14(10-17(16)27-2)19(24)21-15(11-18(22)23)20(25)28-12-13-6-4-3-5-7-13;/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,23);1H/t15-;/m0./s1
InChIKeyWERFVCVTRRXXOF-RSAXXLAASA-N
MW423.85 g/mol
LogP2.44
Rot. Bonds9

About (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride

(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride (PubChem CID 175958288) has the molecular formula C20H22ClNO7 and a molecular weight of 423.85 g/mol. Its IUPAC name is (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
PubChem CID175958288
Molecular FormulaC20H22ClNO7
Molecular Weight423.85 g/mol
Exact Mass423.11
IUPAC Name(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc2ccccc2)cc1OC.Cl
InChIInChI=1S/C20H21NO7.ClH/c1-26-16-9-8-14(10-17(16)27-2)19(24)21-15(11-18(22)23)20(25)28-12-13-6-4-3-5-7-13;/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,23);1H/t15-;/m0./s1
InChIKeyWERFVCVTRRXXOF-RSAXXLAASA-N
XLogP2.44
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.85
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride with MolForge

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
benzyl (2S)-4-amino-2-[(4-methoxybenzoyl)amino]-4-oxobutanoate
CID 132580689
benzyl 4-amino-2-benzamido-4-oxobutanoate
CID 14420399
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
(2S)-3-(4-hydroxyphenyl)-2-[(3-methoxy-4-phenylmethoxybenzoyl)amino]propanoic acid
CID 2577208
[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 3513552
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412
N-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 8750850
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride?
The IUPAC name of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride (CID 175958288) is (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride is COc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)OCc2ccccc2)cc1OC.Cl.
What is the InChIKey of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride?
The InChIKey is WERFVCVTRRXXOF-RSAXXLAASA-N. The full InChI is InChI=1S/C20H21NO7.ClH/c1-26-16-9-8-14(10-17(16)27-2)19(24)21-15(11-18(22)23)20(25)28-12-13-6-4-3-5-7-13;/h3-10,15H,11-12H2,1-2H3,(H,21,24)(H,22,23);1H/t15-;/m0./s1.
What are the key properties of (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride?
(3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride has a molecular weight of 423.85 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3,4-dimethoxybenzoyl)amino]-4-oxo-4-phenylmethoxybutanoic acid;hydrochloride is sourced from PubChem (CID 175958288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).