(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C15H26N4O5 — CID 14889717

IUPAC(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H26N4O5/c1-8(2)6-9(16)13(21)18-10(7-12(17)20)14(22)19-5-3-4-11(19)15(23)24/h8-11H,3-7,16H2,1-2H3,(H2,17,20)(H,18,21)(H,23,24)/t9-,10-,11-/m0/s1
InChIKeyWGNOPSQMIQERPK-DCAQKATOSA-N
MW342.40 g/mol
LogP-1.20
Rot. Bonds8

About (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14889717) has the molecular formula C15H26N4O5 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14889717
Molecular FormulaC15H26N4O5
Molecular Weight342.40 g/mol
Exact Mass342.19
IUPAC Name(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H26N4O5/c1-8(2)6-9(16)13(21)18-10(7-12(17)20)14(22)19-5-3-4-11(19)15(23)24/h8-11H,3-7,16H2,1-2H3,(H2,17,20)(H,18,21)(H,23,24)/t9-,10-,11-/m0/s1
InChIKeyWGNOPSQMIQERPK-DCAQKATOSA-N
XLogP-1.20
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 14889717) is (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WGNOPSQMIQERPK-DCAQKATOSA-N. The full InChI is InChI=1S/C15H26N4O5/c1-8(2)6-9(16)13(21)18-10(7-12(17)20)14(22)19-5-3-4-11(19)15(23)24/h8-11H,3-7,16H2,1-2H3,(H2,17,20)(H,18,21)(H,23,24)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of -1.20, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14889717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).