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

C17H25NO3S2 — CID 44581586

IUPAC(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C17H25NO3S2/c1-11(2)14-6-4-13(5-7-14)9-23-10-15(17(20)21)18-16(19)12(3)8-22/h4-7,11-12,15,22H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
InChIKeyVANJHJLXOWKZKA-DOMZBBRYSA-N
MW355.53 g/mol
LogP3.18
Rot. Bonds9

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

(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid (PubChem CID 44581586) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
PubChem CID44581586
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Name(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
SMILESCC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1
InChIInChI=1S/C17H25NO3S2/c1-11(2)14-6-4-13(5-7-14)9-23-10-15(17(20)21)18-16(19)12(3)8-22/h4-7,11-12,15,22H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1
InChIKeyVANJHJLXOWKZKA-DOMZBBRYSA-N
XLogP3.18
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

(2R)-3-[(4-ethoxyphenyl)methylsulfanyl]-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]propanoic acid
CID 44581625
(2S)-N-[(2R)-1-(benzylamino)-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]-2-methyl-3-sulfanylpropanamide
CID 87879085
(2S)-3-[(4-methylphenyl)methylsulfanyl]-2-[[(2S)-2-(naphthalen-2-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 10072629
(2R)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 10364791
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-3-[(4-methylphenyl)methylsulfanyl]-2-[[2-(naphthalen-1-ylmethyl)-3-sulfanylpropanoyl]amino]propanoic acid
CID 56609958
3-(2,2-dimethyl-1-phenylbutyl)sulfanyl-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid
CID 18797757
(2R)-3-benzylsulfanyl-2-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]propanoyl]amino]propanoic acid
CID 10625854
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
3-[(4-bromophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 64914111
2-methyl-2-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid
CID 79014906
(2R)-3-[[4-[[N-(3-cyclopentylpropanoyl)-4-propan-2-ylanilino]methyl]phenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69163621

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid (CID 44581586) is (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid is CC(C)c1ccc(CSC[C@H](NC(=O)[C@H](C)CS)C(=O)O)cc1.
What is the InChIKey of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is VANJHJLXOWKZKA-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-11(2)14-6-4-13(5-7-14)9-23-10-15(17(20)21)18-16(19)12(3)8-22/h4-7,11-12,15,22H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t12-,15+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid?
(2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 355.53 g/mol, XLogP of 3.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]-3-[(4-propan-2-ylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 44581586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).