(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid

C13H19N3O2 — CID 69080253

IUPAC(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NN1CCNCC1
InChIInChI=1S/C13H19N3O2/c17-13(18)12(10-11-4-2-1-3-5-11)15-16-8-6-14-7-9-16/h1-5,12,14-15H,6-10H2,(H,17,18)/t12-/m0/s1
InChIKeyDEEWOMVBGFLOOL-LBPRGKRZSA-N
MW249.31 g/mol
LogP0.09
Rot. Bonds5

About (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid

(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid (PubChem CID 69080253) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid
PubChem CID69080253
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NN1CCNCC1
InChIInChI=1S/C13H19N3O2/c17-13(18)12(10-11-4-2-1-3-5-11)15-16-8-6-14-7-9-16/h1-5,12,14-15H,6-10H2,(H,17,18)/t12-/m0/s1
InChIKeyDEEWOMVBGFLOOL-LBPRGKRZSA-N
XLogP0.09
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl)benzamide
CID 119400548
2,3-diphenyl-1-piperazin-1-ylpropan-1-one
CID 57105688
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
3-phenyl-1-piperazin-1-yl-2-sulfanylpropan-1-one
CID 82511771
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-piperazin-1-ylpropan-2-yl]carbamate
CID 14308226
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid (CID 69080253) is (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid is O=C(O)[C@H](Cc1ccccc1)NN1CCNCC1.
What is the InChIKey of (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid?
The InChIKey is DEEWOMVBGFLOOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19N3O2/c17-13(18)12(10-11-4-2-1-3-5-11)15-16-8-6-14-7-9-16/h1-5,12,14-15H,6-10H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid?
(2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(piperazin-1-ylamino)propanoic acid is sourced from PubChem (CID 69080253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).