(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid

C18H27N3O3S — CID 131919340

IUPAC(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(SCCCN(C)C(=O)N[C@H]2C[C@@H](C(=O)O)N(C)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-13-5-7-15(8-6-13)25-10-4-9-20(2)18(24)19-14-11-16(17(22)23)21(3)12-14/h5-8,14,16H,4,9-12H2,1-3H3,(H,19,24)(H,22,23)/t14-,16-/m0/s1
InChIKeyUVJGBOZMVQZFAK-HOCLYGCPSA-N
MW365.50 g/mol
LogP2.28
Rot. Bonds7

About (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 131919340) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid
PubChem CID131919340
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(SCCCN(C)C(=O)N[C@H]2C[C@@H](C(=O)O)N(C)C2)cc1
InChIInChI=1S/C18H27N3O3S/c1-13-5-7-15(8-6-13)25-10-4-9-20(2)18(24)19-14-11-16(17(22)23)21(3)12-14/h5-8,14,16H,4,9-12H2,1-3H3,(H,19,24)(H,22,23)/t14-,16-/m0/s1
InChIKeyUVJGBOZMVQZFAK-HOCLYGCPSA-N
XLogP2.28
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.28
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,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid (CID 131919340) is (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid is Cc1ccc(SCCCN(C)C(=O)N[C@H]2C[C@@H](C(=O)O)N(C)C2)cc1.
What is the InChIKey of (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is UVJGBOZMVQZFAK-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-13-5-7-15(8-6-13)25-10-4-9-20(2)18(24)19-14-11-16(17(22)23)21(3)12-14/h5-8,14,16H,4,9-12H2,1-3H3,(H,19,24)(H,22,23)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid?
(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131919340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).