(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid

C25H33N3O4S — CID 22875903

IUPAC(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid
SMILESCSCC[C@@H](C(=O)O)N(OC[C@@H]1CCCN1Cc1cccnc1)C(=O)CCc1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-33-16-13-23(25(30)31)28(24(29)12-11-20-7-3-2-4-8-20)32-19-22-10-6-15-27(22)18-21-9-5-14-26-17-21/h2-5,7-9,14,17,22-23H,6,10-13,15-16,18-19H2,1H3,(H,30,31)/t22-,23-/m0/s1
InChIKeyPIIVKCJYOUJKQK-GOTSBHOMSA-N
MW471.62 g/mol
LogP3.65
Rot. Bonds13

About (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid (PubChem CID 22875903) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid
PubChem CID22875903
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid
SMILESCSCC[C@@H](C(=O)O)N(OC[C@@H]1CCCN1Cc1cccnc1)C(=O)CCc1ccccc1
InChIInChI=1S/C25H33N3O4S/c1-33-16-13-23(25(30)31)28(24(29)12-11-20-7-3-2-4-8-20)32-19-22-10-6-15-27(22)18-21-9-5-14-26-17-21/h2-5,7-9,14,17,22-23H,6,10-13,15-16,18-19H2,1H3,(H,30,31)/t22-,23-/m0/s1
InChIKeyPIIVKCJYOUJKQK-GOTSBHOMSA-N
XLogP3.65
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid (CID 22875903) is (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid is CSCC[C@@H](C(=O)O)N(OC[C@@H]1CCCN1Cc1cccnc1)C(=O)CCc1ccccc1.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid?
The InChIKey is PIIVKCJYOUJKQK-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-33-16-13-23(25(30)31)28(24(29)12-11-20-7-3-2-4-8-20)32-19-22-10-6-15-27(22)18-21-9-5-14-26-17-21/h2-5,7-9,14,17,22-23H,6,10-13,15-16,18-19H2,1H3,(H,30,31)/t22-,23-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid has a molecular weight of 471.62 g/mol, XLogP of 3.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[3-phenylpropanoyl-[[(2S)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]methoxy]amino]butanoic acid is sourced from PubChem (CID 22875903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).