(2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

C18H28N2O3S2 — CID 44581627

IUPAC(2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C18H28N2O3S2/c1-4-20(5-2)15-8-6-14(7-9-15)11-25-12-16(18(22)23)19-17(21)13(3)10-24/h6-9,13,16,24H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)/t13-,16+/m1/s1
InChIKeyWUFFJVWURZBZGV-CJNGLKHVSA-N
MW384.57 g/mol
LogP2.90
Rot. Bonds11

About (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid

(2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581627) has the molecular formula C18H28N2O3S2 and a molecular weight of 384.57 g/mol. Its IUPAC name is (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581627
Molecular FormulaC18H28N2O3S2
Molecular Weight384.57 g/mol
Exact Mass384.15
IUPAC Name(2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESCCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C18H28N2O3S2/c1-4-20(5-2)15-8-6-14(7-9-15)11-25-12-16(18(22)23)19-17(21)13(3)10-24/h6-9,13,16,24H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)/t13-,16+/m1/s1
InChIKeyWUFFJVWURZBZGV-CJNGLKHVSA-N
XLogP2.90
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581627) is (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is CCN(CC)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is WUFFJVWURZBZGV-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H28N2O3S2/c1-4-20(5-2)15-8-6-14(7-9-15)11-25-12-16(18(22)23)19-17(21)13(3)10-24/h6-9,13,16,24H,4-5,10-12H2,1-3H3,(H,19,21)(H,22,23)/t13-,16+/m1/s1.
What are the key properties of (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 384.57 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[4-(diethylamino)phenyl]methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).