(2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid

C13H21N3O7 — CID 173163257

IUPAC(2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CCC(N)C(=O)O[C@@H](CN1CCC[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O7/c14-7(3-4-10(15)17)13(22)23-9(12(20)21)6-16-5-1-2-8(16)11(18)19/h7-9H,1-6,14H2,(H2,15,17)(H,18,19)(H,20,21)/t7?,8-,9-/m0/s1
InChIKeyLBPFTBJKCBZOOV-NPPUSCPJSA-N
MW331.33 g/mol
LogP-1.88
Rot. Bonds9

About (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid (PubChem CID 173163257) has the molecular formula C13H21N3O7 and a molecular weight of 331.33 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid
PubChem CID173163257
Molecular FormulaC13H21N3O7
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name(2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid
SMILESNC(=O)CCC(N)C(=O)O[C@@H](CN1CCC[C@H]1C(=O)O)C(=O)O
InChIInChI=1S/C13H21N3O7/c14-7(3-4-10(15)17)13(22)23-9(12(20)21)6-16-5-1-2-8(16)11(18)19/h7-9H,1-6,14H2,(H2,15,17)(H,18,19)(H,20,21)/t7?,8-,9-/m0/s1
InChIKeyLBPFTBJKCBZOOV-NPPUSCPJSA-N
XLogP-1.88
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2,5-diamino-5-oxopentanoic acid;(2S)-1-hydroxypyrrolidine-2-carboxylic acid
CID 67068650
(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11736661
1-[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18220790
(2S)-1-(2-amino-2-oxoethyl)pyrrolidine-2-carboxylic acid
CID 57122490
(2S)-1-[(2R)-2-amino-3-sulfanylpropyl]pyrrolidine-2-carboxylic acid
CID 86749247
(2S)-1-(2-methylpropyl)pyrrolidine-2-carboxylic acid;sulfane
CID 160932725
(2S)-1-(3-methyl-2-propan-2-ylbutyl)pyrrolidine-2-carboxylic acid
CID 122038699
(2S)-1-[(2S,4R)-1-[(2S)-2,5-diamino-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 175746216
(2R)-1-[(2R)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 145455026
(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11218768
(2S)-1-(2-amino-5-ethoxy-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 70548468
2-amino-4-hydroxy-4-(3-methylcyclopentyl)butanoic acid;(2S)-1-(2-hydroxypropyl)pyrrolidine-2-carboxylic acid
CID 143325587

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid (CID 173163257) is (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid is NC(=O)CCC(N)C(=O)O[C@@H](CN1CCC[C@H]1C(=O)O)C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LBPFTBJKCBZOOV-NPPUSCPJSA-N. The full InChI is InChI=1S/C13H21N3O7/c14-7(3-4-10(15)17)13(22)23-9(12(20)21)6-16-5-1-2-8(16)11(18)19/h7-9H,1-6,14H2,(H2,15,17)(H,18,19)(H,20,21)/t7?,8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of -1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-carboxy-2-(2,5-diamino-5-oxopentanoyl)oxyethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 173163257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).