(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

C21H23Cl2NO5 — CID 70562391

IUPAC(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](Cc1ccc(O)cc1)(NCc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C21H23Cl2NO5/c1-20(2,3)29-19(28)21(18(26)27,11-13-7-9-14(25)10-8-13)24-12-15-16(22)5-4-6-17(15)23/h4-10,24-25H,11-12H2,1-3H3,(H,26,27)/t21-/m0/s1
InChIKeyFKSHVIXQOOKYIM-NRFANRHFSA-N
MW440.32 g/mol
LogP4.20
Rot. Bonds7

About (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid

(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (PubChem CID 70562391) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
PubChem CID70562391
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
SMILESCC(C)(C)OC(=O)[C@@](Cc1ccc(O)cc1)(NCc1c(Cl)cccc1Cl)C(=O)O
InChIInChI=1S/C21H23Cl2NO5/c1-20(2,3)29-19(28)21(18(26)27,11-13-7-9-14(25)10-8-13)24-12-15-16(22)5-4-6-17(15)23/h4-10,24-25H,11-12H2,1-3H3,(H,26,27)/t21-/m0/s1
InChIKeyFKSHVIXQOOKYIM-NRFANRHFSA-N
XLogP4.20
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 140980460
3-(4-hydroxyphenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 22630288
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
CID 107236678
4-[[(2,6-dichlorophenyl)methylamino]methyl]phenol
CID 115603316
methyl 2-tert-butyl-2-[(4-hydroxyphenyl)methyl]-3,3-dimethylbutanoate
CID 67816552
methyl 2-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropanoate
CID 113456323
(2,6-dichlorophenyl)methylcarbamic acid
CID 77230594
2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)-2-methylpropanoic acid
CID 44554248
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
(2R)-2-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid
CID 70020048
3-ethoxy-2-[(4-hydroxyphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 103973782
(2S)-3-(4-hydroxyphenyl)-2-methyl-2-(propylamino)propanoic acid
CID 141089524

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid (CID 70562391) is (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is CC(C)(C)OC(=O)[C@@](Cc1ccc(O)cc1)(NCc1c(Cl)cccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
The InChIKey is FKSHVIXQOOKYIM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23Cl2NO5/c1-20(2,3)29-19(28)21(18(26)27,11-13-7-9-14(25)10-8-13)24-12-15-16(22)5-4-6-17(15)23/h4-10,24-25H,11-12H2,1-3H3,(H,26,27)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid?
(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid has a molecular weight of 440.32 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid is sourced from PubChem (CID 70562391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).