(2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C16H28N2O5 — CID 13389793

IUPAC(2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCCC(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O5/c1-10(2)6-4-7-12(15(20)21)17-11(3)14(19)18-9-5-8-13(18)16(22)23/h10-13,17H,4-9H2,1-3H3,(H,20,21)(H,22,23)/t11-,12?,13-/m0/s1
InChIKeyGRUTVSDIZCYTCT-RXTYADHFSA-N
MW328.41 g/mol
LogP1.32
Rot. Bonds9

About (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13389793) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13389793
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)CCCC(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C16H28N2O5/c1-10(2)6-4-7-12(15(20)21)17-11(3)14(19)18-9-5-8-13(18)16(22)23/h10-13,17H,4-9H2,1-3H3,(H,20,21)(H,22,23)/t11-,12?,13-/m0/s1
InChIKeyGRUTVSDIZCYTCT-RXTYADHFSA-N
XLogP1.32
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 13389793) is (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)CCCC(N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GRUTVSDIZCYTCT-RXTYADHFSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-10(2)6-4-7-12(15(20)21)17-11(3)14(19)18-9-5-8-13(18)16(22)23/h10-13,17H,4-9H2,1-3H3,(H,20,21)(H,22,23)/t11-,12?,13-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 328.41 g/mol, XLogP of 1.32, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(1-carboxy-5-methylhexyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13389793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).