2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid

C20H24ClNO3S — CID 125473241

IUPAC2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid
SMILESCC[C@H]([C@H](Oc1ccccc1)Sc1cccc(Cl)c1)N(CC)CC(=O)O
InChIInChI=1S/C20H24ClNO3S/c1-3-18(22(4-2)14-19(23)24)20(25-16-10-6-5-7-11-16)26-17-12-8-9-15(21)13-17/h5-13,18,20H,3-4,14H2,1-2H3,(H,23,24)/t18-,20-/m1/s1
InChIKeyZHZSSDXDWAQLGW-UYAOXDASSA-N
MW393.94 g/mol
LogP5.02
Rot. Bonds10

About 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid

2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid (PubChem CID 125473241) has the molecular formula C20H24ClNO3S and a molecular weight of 393.94 g/mol. Its IUPAC name is 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid
PubChem CID125473241
Molecular FormulaC20H24ClNO3S
Molecular Weight393.94 g/mol
Exact Mass393.12
IUPAC Name2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid
SMILESCC[C@H]([C@H](Oc1ccccc1)Sc1cccc(Cl)c1)N(CC)CC(=O)O
InChIInChI=1S/C20H24ClNO3S/c1-3-18(22(4-2)14-19(23)24)20(25-16-10-6-5-7-11-16)26-17-12-8-9-15(21)13-17/h5-13,18,20H,3-4,14H2,1-2H3,(H,23,24)/t18-,20-/m1/s1
InChIKeyZHZSSDXDWAQLGW-UYAOXDASSA-N
XLogP5.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic 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

2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid
CID 125473210
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
2-[2-(3-chlorophenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034436
2-[1-(3-chlorophenyl)propyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265740
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-[1-(3-chlorophenyl)propyl-(2-methylpropyl)amino]acetic acid
CID 65064776
2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 13232131
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium
CID 19775880
(2R)-2-(3-chlorophenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529696

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid (CID 125473241) is 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid is CC[C@H]([C@H](Oc1ccccc1)Sc1cccc(Cl)c1)N(CC)CC(=O)O.
What is the InChIKey of 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid?
The InChIKey is ZHZSSDXDWAQLGW-UYAOXDASSA-N. The full InChI is InChI=1S/C20H24ClNO3S/c1-3-18(22(4-2)14-19(23)24)20(25-16-10-6-5-7-11-16)26-17-12-8-9-15(21)13-17/h5-13,18,20H,3-4,14H2,1-2H3,(H,23,24)/t18-,20-/m1/s1.
What are the key properties of 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid?
2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid has a molecular weight of 393.94 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid is sourced from PubChem (CID 125473241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).