(2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile

C11H14N4OS — CID 20706081

IUPAC(2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cscn1
InChIInChI=1S/C11H14N4OS/c12-5-9-2-1-3-15(9)11(16)10(13)4-8-6-17-7-14-8/h6-7,9-10H,1-4,13H2/t9-,10-/m0/s1
InChIKeyYTHBWDPTLWFAHV-UWVGGRQHSA-N
MW250.33 g/mol
LogP0.53
Rot. Bonds3

About (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 20706081) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID20706081
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name(2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cscn1
InChIInChI=1S/C11H14N4OS/c12-5-9-2-1-3-15(9)11(16)10(13)4-8-6-17-7-14-8/h6-7,9-10H,1-4,13H2/t9-,10-/m0/s1
InChIKeyYTHBWDPTLWFAHV-UWVGGRQHSA-N
XLogP0.53
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile (CID 20706081) is (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cscn1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is YTHBWDPTLWFAHV-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-5-9-2-1-3-15(9)11(16)10(13)4-8-6-17-7-14-8/h6-7,9-10H,1-4,13H2/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 250.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 20706081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).