(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C18H27N3O2S — CID 70745968

IUPAC(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCSCc1ccccc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)20-18(23)16-10-15(19)11-21(16)17(22)8-9-24-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyKAUYTIZVAFCFCL-CVEARBPZSA-N
MW349.50 g/mol
LogP1.76
Rot. Bonds7

About (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 70745968) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID70745968
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCSCc1ccccc1
InChIInChI=1S/C18H27N3O2S/c1-13(2)20-18(23)16-10-15(19)11-21(16)17(22)8-9-24-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,23)/t15-,16+/m1/s1
InChIKeyKAUYTIZVAFCFCL-CVEARBPZSA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 70745968) is (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is KAUYTIZVAFCFCL-CVEARBPZSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-13(2)20-18(23)16-10-15(19)11-21(16)17(22)8-9-24-12-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12,19H2,1-2H3,(H,20,23)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-(3-benzylsulfanylpropanoyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70745968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).