(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid

C23H30N2O3S2 — CID 67589540

IUPAC(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCC(CSCc1ccccc1)C(=O)N[C@@](C)(SCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C23H30N2O3S2/c1-17(14-29-15-18-8-6-5-7-9-18)21(26)24-23(2,22(27)28)30-16-19-10-12-20(13-11-19)25(3)4/h5-13,17H,14-16H2,1-4H3,(H,24,26)(H,27,28)/t17?,23-/m0/s1
InChIKeyXQMWXWXZRVWPAF-VXLWULRPSA-N
MW446.64 g/mol
LogP4.47
Rot. Bonds11

About (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid

(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 67589540) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID67589540
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCC(CSCc1ccccc1)C(=O)N[C@@](C)(SCc1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C23H30N2O3S2/c1-17(14-29-15-18-8-6-5-7-9-18)21(26)24-23(2,22(27)28)30-16-19-10-12-20(13-11-19)25(3)4/h5-13,17H,14-16H2,1-4H3,(H,24,26)(H,27,28)/t17?,23-/m0/s1
InChIKeyXQMWXWXZRVWPAF-VXLWULRPSA-N
XLogP4.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

S-[(2S)-3-[[(2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-1-(methylamino)-1-oxopropan-2-yl]amino]-2-methyl-3-oxopropyl] benzenecarbothioate
CID 152760802
(2R)-2-amino-3-benzylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 22805618
methyl (2R)-3-[[4-(dimethylamino)phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 165340710
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
N-[4-(dimethylamino)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86933345
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
methyl 3-benzylsulfanyl-2-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]carbamoylamino]propanoate
CID 71275636
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
N-(1-anilino-3-benzylsulfanyl-1-oxopropan-2-yl)butanamide
CID 561919
3-[4-(dimethylamino)phenyl]-N-hydroxy-2-methylpropanamide
CID 20684753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid (CID 67589540) is (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid is CC(CSCc1ccccc1)C(=O)N[C@@](C)(SCc1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is XQMWXWXZRVWPAF-VXLWULRPSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-17(14-29-15-18-8-6-5-7-9-18)21(26)24-23(2,22(27)28)30-16-19-10-12-20(13-11-19)25(3)4/h5-13,17H,14-16H2,1-4H3,(H,24,26)(H,27,28)/t17?,23-/m0/s1.
What are the key properties of (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid?
(2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 446.64 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-benzylsulfanyl-2-methylpropanoyl)amino]-2-[[4-(dimethylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 67589540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).