(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid

C16H27N3O6 — CID 118709851

IUPAC(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H27N3O6/c1-3-9(2)13(17)14(22)18-10(6-7-12(20)21)15(23)19-8-4-5-11(19)16(24)25/h9-11,13H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1
InChIKeyXLCZWMJPVGRWHJ-ZPFDUUQYSA-N
MW357.41 g/mol
LogP-0.22
Rot. Bonds9

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

(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118709851) has the molecular formula C16H27N3O6 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID118709851
Molecular FormulaC16H27N3O6
Molecular Weight357.41 g/mol
Exact Mass357.19
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C16H27N3O6/c1-3-9(2)13(17)14(22)18-10(6-7-12(20)21)15(23)19-8-4-5-11(19)16(24)25/h9-11,13H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1
InChIKeyXLCZWMJPVGRWHJ-ZPFDUUQYSA-N
XLogP-0.22
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid (CID 118709851) is (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XLCZWMJPVGRWHJ-ZPFDUUQYSA-N. The full InChI is InChI=1S/C16H27N3O6/c1-3-9(2)13(17)14(22)18-10(6-7-12(20)21)15(23)19-8-4-5-11(19)16(24)25/h9-11,13H,3-8,17H2,1-2H3,(H,18,22)(H,20,21)(H,24,25)/t9-,10-,11-,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of -0.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118709851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).