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

C19H22ClNO3S — CID 125473210

IUPAC2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid
SMILESCC[C@@H]([C@H](Oc1ccccc1)Sc1cccc(Cl)c1)N(C)CC(=O)O
InChIInChI=1S/C19H22ClNO3S/c1-3-17(21(2)13-18(22)23)19(24-15-9-5-4-6-10-15)25-16-11-7-8-14(20)12-16/h4-12,17,19H,3,13H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyQEONDELWUGSCKQ-PKOBYXMFSA-N
MW379.91 g/mol
LogP4.63
Rot. Bonds9

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

2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid (PubChem CID 125473210) has the molecular formula C19H22ClNO3S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid
PubChem CID125473210
Molecular FormulaC19H22ClNO3S
Molecular Weight379.91 g/mol
Exact Mass379.10
IUPAC Name2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid
SMILESCC[C@@H]([C@H](Oc1ccccc1)Sc1cccc(Cl)c1)N(C)CC(=O)O
InChIInChI=1S/C19H22ClNO3S/c1-3-17(21(2)13-18(22)23)19(24-15-9-5-4-6-10-15)25-16-11-7-8-14(20)12-16/h4-12,17,19H,3,13H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyQEONDELWUGSCKQ-PKOBYXMFSA-N
XLogP4.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R,2R)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-ethylamino]acetic acid
CID 125473241
2-[2-(3-chlorophenoxy)propanoyl-(2-methylpropyl)amino]acetic acid
CID 62034436
(2R)-N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 8891222
N-[(3-chlorophenyl)methyl]-2-phenoxybutanamide
CID 13232131
2-[[3-[(3,5-dichlorophenyl)methoxy]-1,1-diphenylpropan-2-yl]-methylamino]acetic acid
CID 19046451
2-[methyl(2-phenylsulfanylbutanoyl)amino]acetic acid
CID 119346637
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-[2-(3-chlorophenoxy)ethyl-propan-2-ylamino]acetic acid
CID 60838792
(2R)-2-(3-chlorophenoxy)-3-(2-ethylphenyl)propanoic acid
CID 100529696
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
[4-(3-chlorophenoxy)phenoxy]-ethoxycarbonyl-phenylsulfanyl-propan-2-ylazanium
CID 19775880
1-chloro-3-propan-2-ylsulfanylbenzene
CID 12763281

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid (CID 125473210) is 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid is CC[C@@H]([C@H](Oc1ccccc1)Sc1cccc(Cl)c1)N(C)CC(=O)O.
What is the InChIKey of 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid?
The InChIKey is QEONDELWUGSCKQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H22ClNO3S/c1-3-17(21(2)13-18(22)23)19(24-15-9-5-4-6-10-15)25-16-11-7-8-14(20)12-16/h4-12,17,19H,3,13H2,1-2H3,(H,22,23)/t17-,19+/m0/s1.
What are the key properties of 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid?
2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid has a molecular weight of 379.91 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-1-(3-chlorophenyl)sulfanyl-1-phenoxybutan-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 125473210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).