(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid

C19H26ClNO8 — CID 67172810

IUPAC(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1O[C@@H](CNC(=O)O[C@@H](OC(=O)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C19H26ClNO8/c1-10(2)17(24)28-18(11(3)4)29-19(25)21-9-15(16(22)23)27-14-8-12(20)6-7-13(14)26-5/h6-8,10-11,15,18H,9H2,1-5H3,(H,21,25)(H,22,23)/t15-,18+/m0/s1
InChIKeyYFVBWGUMRXPQND-MAUKXSAKSA-N
MW431.87 g/mol
LogP3.09
Rot. Bonds10

About (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid

(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid (PubChem CID 67172810) has the molecular formula C19H26ClNO8 and a molecular weight of 431.87 g/mol. Its IUPAC name is (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
PubChem CID67172810
Molecular FormulaC19H26ClNO8
Molecular Weight431.87 g/mol
Exact Mass431.13
IUPAC Name(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
SMILESCOc1ccc(Cl)cc1O[C@@H](CNC(=O)O[C@@H](OC(=O)C(C)C)C(C)C)C(=O)O
InChIInChI=1S/C19H26ClNO8/c1-10(2)17(24)28-18(11(3)4)29-19(25)21-9-15(16(22)23)27-14-8-12(20)6-7-13(14)26-5/h6-8,10-11,15,18H,9H2,1-5H3,(H,21,25)(H,22,23)/t15-,18+/m0/s1
InChIKeyYFVBWGUMRXPQND-MAUKXSAKSA-N
XLogP3.09
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
CID 67171361
(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172426
3-(5-chloro-2-methoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133241219
(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68945478
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2S)-2-amino-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119296049
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133
3-(4-chloro-2-methylphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 133230900
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid (CID 67172810) is (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid is COc1ccc(Cl)cc1O[C@@H](CNC(=O)O[C@@H](OC(=O)C(C)C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
The InChIKey is YFVBWGUMRXPQND-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H26ClNO8/c1-10(2)17(24)28-18(11(3)4)29-19(25)21-9-15(16(22)23)27-14-8-12(20)6-7-13(14)26-5/h6-8,10-11,15,18H,9H2,1-5H3,(H,21,25)(H,22,23)/t15-,18+/m0/s1.
What are the key properties of (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid has a molecular weight of 431.87 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 67172810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).