(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid

C17H22ClNO8 — CID 67171361

IUPAC(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(Cl)cc1O[C@@H](CNC(=O)O[C@H](OC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C17H22ClNO8/c1-9(2)16(25-10(3)20)27-17(23)19-8-14(15(21)22)26-13-7-11(18)5-6-12(13)24-4/h5-7,9,14,16H,8H2,1-4H3,(H,19,23)(H,21,22)/t14-,16-/m0/s1
InChIKeySEUDDOQKQXTIBX-HOCLYGCPSA-N
MW403.82 g/mol
LogP2.45
Rot. Bonds9

About (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid

(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid (PubChem CID 67171361) has the molecular formula C17H22ClNO8 and a molecular weight of 403.82 g/mol. Its IUPAC name is (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
PubChem CID67171361
Molecular FormulaC17H22ClNO8
Molecular Weight403.82 g/mol
Exact Mass403.10
IUPAC Name(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
SMILESCOc1ccc(Cl)cc1O[C@@H](CNC(=O)O[C@H](OC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C17H22ClNO8/c1-9(2)16(25-10(3)20)27-17(23)19-8-14(15(21)22)26-13-7-11(18)5-6-12(13)24-4/h5-7,9,14,16H,8H2,1-4H3,(H,19,23)(H,21,22)/t14-,16-/m0/s1
InChIKeySEUDDOQKQXTIBX-HOCLYGCPSA-N
XLogP2.45
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(5-chloro-2-methoxyphenoxy)-3-[[(1R)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
CID 67172810
(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
(5-chloro-2-methoxyphenyl) methyl carbonate
CID 170342081
(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
CID 67173002
2-(4-chloro-2-methoxyphenoxy)-4-[4-(4-chlorophenyl)phenyl]butanoic acid
CID 59214996
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
(2R)-3-(5-chloro-2-phenoxyphenyl)-2-(2-methoxyphenoxy)propanoic acid
CID 100550251
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547124
(2S)-3-(5-chloro-2-methoxyphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100547133

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid?
The IUPAC name of (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid (CID 67171361) is (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid.
What is the SMILES notation for (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid?
The canonical SMILES for (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid is COc1ccc(Cl)cc1O[C@@H](CNC(=O)O[C@H](OC(C)=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid?
The InChIKey is SEUDDOQKQXTIBX-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22ClNO8/c1-9(2)16(25-10(3)20)27-17(23)19-8-14(15(21)22)26-13-7-11(18)5-6-12(13)24-4/h5-7,9,14,16H,8H2,1-4H3,(H,19,23)(H,21,22)/t14-,16-/m0/s1.
What are the key properties of (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid?
(2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid has a molecular weight of 403.82 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid is sourced from PubChem (CID 67171361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).