(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid

C18H24ClNO7 — CID 67172426

IUPAC(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
SMILESCC(C)C(=O)O[C@@H](OC(=O)NC[C@H](Oc1ccccc1Cl)C(=O)O)C(C)C
InChIInChI=1S/C18H24ClNO7/c1-10(2)16(23)26-17(11(3)4)27-18(24)20-9-14(15(21)22)25-13-8-6-5-7-12(13)19/h5-8,10-11,14,17H,9H2,1-4H3,(H,20,24)(H,21,22)/t14-,17-/m0/s1
InChIKeyIRFZCIJIJKSJAN-YOEHRIQHSA-N
MW401.84 g/mol
LogP3.08
Rot. Bonds9

About (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid

(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid (PubChem CID 67172426) has the molecular formula C18H24ClNO7 and a molecular weight of 401.84 g/mol. Its IUPAC name is (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
PubChem CID67172426
Molecular FormulaC18H24ClNO7
Molecular Weight401.84 g/mol
Exact Mass401.12
IUPAC Name(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid
SMILESCC(C)C(=O)O[C@@H](OC(=O)NC[C@H](Oc1ccccc1Cl)C(=O)O)C(C)C
InChIInChI=1S/C18H24ClNO7/c1-10(2)16(23)26-17(11(3)4)27-18(24)20-9-14(15(21)22)25-13-8-6-5-7-12(13)19/h5-8,10-11,14,17H,9H2,1-4H3,(H,20,24)(H,21,22)/t14-,17-/m0/s1
InChIKeyIRFZCIJIJKSJAN-YOEHRIQHSA-N
XLogP3.08
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.84
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]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)-3-[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(5-chloro-2-methoxyphenoxy)propanoic acid
CID 67171361
(2S)-3-amino-2-(2-chlorophenoxy)propanoic acid
CID 16730463
(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68945478
(2-chlorophenyl) N-(2-aminopropyl)carbamate
CID 83823727
(2S)-2-(2-chlorophenoxy)-3-(2,6-dimethylphenyl)propanoic acid
CID 100527792
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542
(2S)-2-(2-chlorophenoxy)butanoate
CID 7268784
methyl 2-(2-chlorophenoxy)-2-phenylacetate
CID 102391876
2-(2-chlorophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030471
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
2-(2-chlorophenoxy)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 133239938
4-[2-(2-chlorophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152889

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid (CID 67172426) is (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid is CC(C)C(=O)O[C@@H](OC(=O)NC[C@H](Oc1ccccc1Cl)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
The InChIKey is IRFZCIJIJKSJAN-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24ClNO7/c1-10(2)16(23)26-17(11(3)4)27-18(24)20-9-14(15(21)22)25-13-8-6-5-7-12(13)19/h5-8,10-11,14,17H,9H2,1-4H3,(H,20,24)(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid?
(2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid has a molecular weight of 401.84 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chlorophenoxy)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 67172426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).