2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid

C22H25N5O5 — CID 170171391

IUPAC2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
SMILESNC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN(C(=O)O)C4)cc3)nc12.NCC(=O)O
InChIInChI=1S/C20H20N4O3.C2H5NO2/c21-19(25)17-5-1-3-15-12-24(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-23(11-14)20(26)27;3-1-2(4)5/h1,3,5-9,12,14H,2,4,10-11H2,(H2,21,25)(H,26,27);1,3H2,(H,4,5)/t14-;/m1./s1
InChIKeyIOCXDXPHZQCKSF-PFEQFJNWSA-N
MW439.47 g/mol
LogP2.01
Rot. Bonds4

About 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid

2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid (PubChem CID 170171391) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
PubChem CID170171391
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
SMILESNC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN(C(=O)O)C4)cc3)nc12.NCC(=O)O
InChIInChI=1S/C20H20N4O3.C2H5NO2/c21-19(25)17-5-1-3-15-12-24(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-23(11-14)20(26)27;3-1-2(4)5/h1,3,5-9,12,14H,2,4,10-11H2,(H2,21,25)(H,26,27);1,3H2,(H,4,5)/t14-;/m1./s1
InChIKeyIOCXDXPHZQCKSF-PFEQFJNWSA-N
XLogP2.01
TPSA164.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid (CID 170171391) is 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid is NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCN(C(=O)O)C4)cc3)nc12.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is IOCXDXPHZQCKSF-PFEQFJNWSA-N. The full InChI is InChI=1S/C20H20N4O3.C2H5NO2/c21-19(25)17-5-1-3-15-12-24(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-23(11-14)20(26)27;3-1-2(4)5/h1,3,5-9,12,14H,2,4,10-11H2,(H2,21,25)(H,26,27);1,3H2,(H,4,5)/t14-;/m1./s1.
What are the key properties of 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid?
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 439.47 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170171391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).