(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

C15H25N3O6 — CID 145455561

IUPAC(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C15H25N3O6/c1-8(2)12(17-13(21)9(16)5-6-11(19)20)14(22)18-7-3-4-10(18)15(23)24/h8-10,12H,3-7,16H2,1-2H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10+,12-/m0/s1
InChIKeyRMWAOBGCZZSJHE-UMNHJUIQSA-N
MW343.38 g/mol
LogP-0.61
Rot. Bonds8

About (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 145455561) has the molecular formula C15H25N3O6 and a molecular weight of 343.38 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID145455561
Molecular FormulaC15H25N3O6
Molecular Weight343.38 g/mol
Exact Mass343.17
IUPAC Name(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C15H25N3O6/c1-8(2)12(17-13(21)9(16)5-6-11(19)20)14(22)18-7-3-4-10(18)15(23)24/h8-10,12H,3-7,16H2,1-2H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10+,12-/m0/s1
InChIKeyRMWAOBGCZZSJHE-UMNHJUIQSA-N
XLogP-0.61
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid (CID 145455561) is (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RMWAOBGCZZSJHE-UMNHJUIQSA-N. The full InChI is InChI=1S/C15H25N3O6/c1-8(2)12(17-13(21)9(16)5-6-11(19)20)14(22)18-7-3-4-10(18)15(23)24/h8-10,12H,3-7,16H2,1-2H3,(H,17,21)(H,19,20)(H,23,24)/t9-,10+,12-/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of -0.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 145455561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).