(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid

C32H39NO3S — CID 25106616

IUPAC(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(CCC(C(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H39NO3S/c1-5-36-29(31(34)35)21-24-13-11-23(12-14-24)17-20-28(26-9-7-6-8-10-26)30(37)33-22-25-15-18-27(19-16-25)32(2,3)4/h6-16,18-19,28-29H,5,17,20-22H2,1-4H3,(H,33,37)(H,34,35)/t28?,29-/m0/s1
InChIKeyDNOVNMFKSFRRAH-XIJSCUBXSA-N
MW517.74 g/mol
LogP6.85
Rot. Bonds12

About (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25106616) has the molecular formula C32H39NO3S and a molecular weight of 517.74 g/mol. Its IUPAC name is (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
PubChem CID25106616
Molecular FormulaC32H39NO3S
Molecular Weight517.74 g/mol
Exact Mass517.27
IUPAC Name(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(CCC(C(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C32H39NO3S/c1-5-36-29(31(34)35)21-24-13-11-23(12-14-24)17-20-28(26-9-7-6-8-10-26)30(37)33-22-25-15-18-27(19-16-25)32(2,3)4/h6-16,18-19,28-29H,5,17,20-22H2,1-4H3,(H,33,37)(H,34,35)/t28?,29-/m0/s1
InChIKeyDNOVNMFKSFRRAH-XIJSCUBXSA-N
XLogP6.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.74
LogP ≤ 56.85
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

(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid
CID 25106354
3-[4-[1-(benzylamino)-2-phenyl-1-sulfanylidenepropan-2-yl]oxyphenyl]-2-ethoxypropanoic acid
CID 142694214
(2S)-N-[(4-tert-butylphenyl)methyl]-3-(4-hydroxyphenyl)-2-phenylpropanamide
CID 7381172
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-2-ethoxy-3-[4-[(2R)-1-oxo-1-[[4-(trifluoromethyl)phenyl]methylamino]propan-2-yl]oxyphenyl]propanoic acid
CID 10048817
(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid
CID 25106444
N-[(4-tert-butylphenyl)methyl]-2,2-diphenylacetamide
CID 2225639
(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-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
(2S)-2-[2-(4-tert-butylphenyl)ethylamino]-3-phenylpropanoic acid
CID 122037566
(2R)-2-(4-tert-butylphenyl)-4-phenylbutanamide
CID 129383585

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid (CID 25106616) is (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(CCC(C(=S)NCc2ccc(C(C)(C)C)cc2)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is DNOVNMFKSFRRAH-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H39NO3S/c1-5-36-29(31(34)35)21-24-13-11-23(12-14-24)17-20-28(26-9-7-6-8-10-26)30(37)33-22-25-15-18-27(19-16-25)32(2,3)4/h6-16,18-19,28-29H,5,17,20-22H2,1-4H3,(H,33,37)(H,34,35)/t28?,29-/m0/s1.
What are the key properties of (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 517.74 g/mol, XLogP of 6.85, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25106616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).