(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid

C24H31NO3S — CID 25106354

IUPAC(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid
SMILESCCCNC(=S)C(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H31NO3S/c1-3-16-25-23(29)21(20-8-6-5-7-9-20)15-14-18-10-12-19(13-11-18)17-22(24(26)27)28-4-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,25,29)(H,26,27)/t21?,22-/m1/s1
InChIKeyUTNCKWHOWIOCFP-FOIFJWKZSA-N
MW413.58 g/mol
LogP4.76
Rot. Bonds12

About (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid

(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid (PubChem CID 25106354) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid
PubChem CID25106354
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid
SMILESCCCNC(=S)C(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C24H31NO3S/c1-3-16-25-23(29)21(20-8-6-5-7-9-20)15-14-18-10-12-19(13-11-18)17-22(24(26)27)28-4-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,25,29)(H,26,27)/t21?,22-/m1/s1
InChIKeyUTNCKWHOWIOCFP-FOIFJWKZSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
CID 25106616
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid
CID 25106444
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
N-butyl-2,3-diphenylpropanethioamide
CID 101226122
(2S)-3-[4-[(2R)-1-[2-(2-tert-butylphenyl)ethylamino]-1-oxopropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 10366032
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
2-chloro-4-phenyl-N-propylbutanamide
CID 62879556
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid (CID 25106354) is (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid is CCCNC(=S)C(CCc1ccc(C[C@@H](OCC)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid?
The InChIKey is UTNCKWHOWIOCFP-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-3-16-25-23(29)21(20-8-6-5-7-9-20)15-14-18-10-12-19(13-11-18)17-22(24(26)27)28-4-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,25,29)(H,26,27)/t21?,22-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid?
(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid has a molecular weight of 413.58 g/mol, XLogP of 4.76, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid is sourced from PubChem (CID 25106354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).