(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid

C12H17N3O3 — CID 66512719

IUPAC(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(N2CCNCC2)cc1O
InChIInChI=1S/C12H17N3O3/c13-11(12(17)18)9-2-1-8(7-10(9)16)15-5-3-14-4-6-15/h1-2,7,11,14,16H,3-6,13H2,(H,17,18)/t11-/m0/s1
InChIKeySRDHJROPDOQFNI-NSHDSACASA-N
MW251.29 g/mol
LogP-0.11
Rot. Bonds3

About (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid

(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid (PubChem CID 66512719) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid
PubChem CID66512719
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid
SMILESN[C@H](C(=O)O)c1ccc(N2CCNCC2)cc1O
InChIInChI=1S/C12H17N3O3/c13-11(12(17)18)9-2-1-8(7-10(9)16)15-5-3-14-4-6-15/h1-2,7,11,14,16H,3-6,13H2,(H,17,18)/t11-/m0/s1
InChIKeySRDHJROPDOQFNI-NSHDSACASA-N
XLogP-0.11
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-5-piperazin-1-ylphenol
CID 84780243
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477
2-hydroxy-N-phenyl-4-piperazin-1-ylbenzamide
CID 126622011
ethane;5-piperazin-1-yl-1-benzofuran-2-carboxamide
CID 144805378
1-[4-(1-aminoethyl)-3-hydroxyphenyl]piperidine-4-carboxamide
CID 79600593
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
1-[2-(1-methoxyethyl)-5-piperazin-1-ylphenyl]ethanone
CID 177194654
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
N-methyl-5-piperazin-1-yl-1-benzofuran-2-carboxamide
CID 22363059
2-methoxy-4-piperazin-1-ylbenzoic acid
CID 84699390
2-methoxy-4-piperazin-1-ylphenol
CID 24820540
4-piperazin-1-ylphenol;dihydrobromide
CID 2723591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid?
The IUPAC name of (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid (CID 66512719) is (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid.
What is the SMILES notation for (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid?
The canonical SMILES for (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid is N[C@H](C(=O)O)c1ccc(N2CCNCC2)cc1O.
What is the InChIKey of (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid?
The InChIKey is SRDHJROPDOQFNI-NSHDSACASA-N. The full InChI is InChI=1S/C12H17N3O3/c13-11(12(17)18)9-2-1-8(7-10(9)16)15-5-3-14-4-6-15/h1-2,7,11,14,16H,3-6,13H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid?
(2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid has a molecular weight of 251.29 g/mol, XLogP of -0.11, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-hydroxy-4-piperazin-1-ylphenyl)acetic acid is sourced from PubChem (CID 66512719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).