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

C18H27NO3S2 — CID 44581587

IUPAC(2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H27NO3S2/c1-12(9-23)16(20)19-15(17(21)22)11-24-10-13-5-7-14(8-6-13)18(2,3)4/h5-8,12,15,23H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1
InChIKeyRXMKLFVSZVLRCV-DOMZBBRYSA-N
MW369.55 g/mol
LogP3.35
Rot. Bonds8

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

(2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (PubChem CID 44581587) has the molecular formula C18H27NO3S2 and a molecular weight of 369.55 g/mol. Its IUPAC name is (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
PubChem CID44581587
Molecular FormulaC18H27NO3S2
Molecular Weight369.55 g/mol
Exact Mass369.14
IUPAC Name(2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
SMILESC[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C18H27NO3S2/c1-12(9-23)16(20)19-15(17(21)22)11-24-10-13-5-7-14(8-6-13)18(2,3)4/h5-8,12,15,23H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1
InChIKeyRXMKLFVSZVLRCV-DOMZBBRYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The IUPAC name of (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid (CID 44581587) is (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
The InChIKey is RXMKLFVSZVLRCV-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H27NO3S2/c1-12(9-23)16(20)19-15(17(21)22)11-24-10-13-5-7-14(8-6-13)18(2,3)4/h5-8,12,15,23H,9-11H2,1-4H3,(H,19,20)(H,21,22)/t12-,15+/m1/s1.
What are the key properties of (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid?
(2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid has a molecular weight of 369.55 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-tert-butylphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 44581587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).