(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane

C28H36N2O2S — CID 165055953

IUPAC(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane
SMILESCCCCCOc1ccc(-c2ccc(C[C@H](N)C(=O)Nc3ccccc3)cc2)c(CC)c1.S
InChIInChI=1S/C28H34N2O2.H2S/c1-3-5-9-18-32-25-16-17-26(22(4-2)20-25)23-14-12-21(13-15-23)19-27(29)28(31)30-24-10-7-6-8-11-24;/h6-8,10-17,20,27H,3-5,9,18-19,29H2,1-2H3,(H,30,31);1H2/t27-;/m0./s1
InChIKeyQKQFQSCPEXCYSV-YCBFMBTMSA-N
MW464.68 g/mol
LogP6.11
Rot. Bonds11

About (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane

(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane (PubChem CID 165055953) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane
PubChem CID165055953
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Name(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane
SMILESCCCCCOc1ccc(-c2ccc(C[C@H](N)C(=O)Nc3ccccc3)cc2)c(CC)c1.S
InChIInChI=1S/C28H34N2O2.H2S/c1-3-5-9-18-32-25-16-17-26(22(4-2)20-25)23-14-12-21(13-15-23)19-27(29)28(31)30-24-10-7-6-8-11-24;/h6-8,10-17,20,27H,3-5,9,18-19,29H2,1-2H3,(H,30,31);1H2/t27-;/m0./s1
InChIKeyQKQFQSCPEXCYSV-YCBFMBTMSA-N
XLogP6.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(3S)-6-(3,5-dimethylphenyl)-2-oxo-1-phenylhexan-3-yl]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]propanamide
CID 164962461
2-amino-N-(3-ethoxyphenyl)-3-phenylpropanamide
CID 60927036
(2S)-2-amino-3-(4-butoxyphenyl)-N-hydroxypropanamide
CID 87750253
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
5-[4-(4-aminobutoxy)phenyl]-2-[[(2S)-2-amino-3-[4-(2-ethyl-4-methoxyphenyl)phenyl]propanoyl]amino]pentanamide
CID 162757928
methyl 2-amino-3-(3-pentoxyphenyl)propanoate
CID 170883873
2-amino-N-(4-phenoxyphenyl)-3-phenylpropanamide
CID 43841950
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-butoxyphenyl)propanamide
CID 119745766
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247
(2S)-2-amino-N-(4-butan-2-yloxyphenyl)-3-phenylpropanamide;hydrochloride
CID 119298178
5-dodecoxy-2-phenylbenzoic acid
CID 23289015
N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide
CID 162236405

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane?
The IUPAC name of (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane (CID 165055953) is (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane?
The canonical SMILES for (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane is CCCCCOc1ccc(-c2ccc(C[C@H](N)C(=O)Nc3ccccc3)cc2)c(CC)c1.S.
What is the InChIKey of (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane?
The InChIKey is QKQFQSCPEXCYSV-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H34N2O2.H2S/c1-3-5-9-18-32-25-16-17-26(22(4-2)20-25)23-14-12-21(13-15-23)19-27(29)28(31)30-24-10-7-6-8-11-24;/h6-8,10-17,20,27H,3-5,9,18-19,29H2,1-2H3,(H,30,31);1H2/t27-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane?
(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane has a molecular weight of 464.68 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane is sourced from PubChem (CID 165055953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).