2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid

C29H38N6O8 — CID 68508786

IUPAC2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid
SMILESNCC(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/2C11H12N2O2.C5H9NO2.C2H5NO2/c2*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-5(8)4-2-1-3-6-4;3-1-2(4)5/h2*1-4,6,9,13H,5,12H2,(H,14,15);4,6H,1-3H2,(H,7,8);1,3H2,(H,4,5)/t2*9-;4-;/m000./s1
InChIKeyOPMPGDDAOVNAHA-BRIOKXLWSA-N
MW598.66 g/mol
LogP1.10
Rot. Bonds8

About 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid

2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 68508786) has the molecular formula C29H38N6O8 and a molecular weight of 598.66 g/mol. Its IUPAC name is 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid
PubChem CID68508786
Molecular FormulaC29H38N6O8
Molecular Weight598.66 g/mol
Exact Mass598.28
IUPAC Name2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid
SMILESNCC(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1
InChIInChI=1S/2C11H12N2O2.C5H9NO2.C2H5NO2/c2*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-5(8)4-2-1-3-6-4;3-1-2(4)5/h2*1-4,6,9,13H,5,12H2,(H,14,15);4,6H,1-3H2,(H,7,8);1,3H2,(H,4,5)/t2*9-;4-;/m000./s1
InChIKeyOPMPGDDAOVNAHA-BRIOKXLWSA-N
XLogP1.10
TPSA270.87 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 51.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid (CID 68508786) is 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid is NCC(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)[C@@H]1CCCN1.
What is the InChIKey of 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is OPMPGDDAOVNAHA-BRIOKXLWSA-N. The full InChI is InChI=1S/2C11H12N2O2.C5H9NO2.C2H5NO2/c2*12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-5(8)4-2-1-3-6-4;3-1-2(4)5/h2*1-4,6,9,13H,5,12H2,(H,14,15);4,6H,1-3H2,(H,7,8);1,3H2,(H,4,5)/t2*9-;4-;/m000./s1.
What are the key properties of 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid?
2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 598.66 g/mol, XLogP of 1.10, 8 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;bis((2S)-2-amino-3-(1H-indol-3-yl)propanoic acid);(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68508786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).