(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

C12H21N3O4S — CID 67746222

IUPAC(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-8(12(18)19)14-11(17)9-3-2-5-15(9)10(16)7-13/h8-9H,2-7,13H2,1H3,(H,14,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyOCPPBNKYGYSLOE-IUCAKERBSA-N
MW303.38 g/mol
LogP-0.74
Rot. Bonds7

About (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67746222) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID67746222
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-20-6-4-8(12(18)19)14-11(17)9-3-2-5-15(9)10(16)7-13/h8-9H,2-7,13H2,1H3,(H,14,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyOCPPBNKYGYSLOE-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 (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid (CID 67746222) is (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is OCPPBNKYGYSLOE-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20-6-4-8(12(18)19)14-11(17)9-3-2-5-15(9)10(16)7-13/h8-9H,2-7,13H2,1H3,(H,14,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic 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 (2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67746222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).