2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

C12H21N3O4S — CID 11335688

IUPAC2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-8(13)12(19)15-5-2-3-9(15)11(18)14-7-10(16)17/h8-9H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyVSJAPSMRFYUOKS-IUCAKERBSA-N
MW303.38 g/mol
LogP-0.74
Rot. Bonds7

About 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 11335688) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID11335688
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
SMILESCSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-8(13)12(19)15-5-2-3-9(15)11(18)14-7-10(16)17/h8-9H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyVSJAPSMRFYUOKS-IUCAKERBSA-N
XLogP-0.74
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid (CID 11335688) is 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is VSJAPSMRFYUOKS-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20-6-4-8(13)12(19)15-5-2-3-9(15)11(18)14-7-10(16)17/h8-9H,2-7,13H2,1H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 303.38 g/mol, XLogP of -0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 11335688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).