(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride

C14H16Cl2N2O2 — CID 141048608

IUPAC(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@H](Cc1ccccc1)Nc1cccnc1
InChIInChI=1S/C14H14N2O2.2ClH/c17-14(18)13(9-11-5-2-1-3-6-11)16-12-7-4-8-15-10-12;;/h1-8,10,13,16H,9H2,(H,17,18);2*1H/t13-;;/m0../s1
InChIKeyDSBPLZJFPUNVBI-GXKRWWSZSA-N
MW315.20 g/mol
LogP3.03
Rot. Bonds5

About (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride

(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride (PubChem CID 141048608) has the molecular formula C14H16Cl2N2O2 and a molecular weight of 315.20 g/mol. Its IUPAC name is (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride.

Molecular Properties

Compound Name(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
PubChem CID141048608
Molecular FormulaC14H16Cl2N2O2
Molecular Weight315.20 g/mol
Exact Mass314.06
IUPAC Name(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
SMILESCl.Cl.O=C(O)[C@H](Cc1ccccc1)Nc1cccnc1
InChIInChI=1S/C14H14N2O2.2ClH/c17-14(18)13(9-11-5-2-1-3-6-11)16-12-7-4-8-15-10-12;;/h1-8,10,13,16H,9H2,(H,17,18);2*1H/t13-;;/m0../s1
InChIKeyDSBPLZJFPUNVBI-GXKRWWSZSA-N
XLogP3.03
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(pyridin-3-ylamino)butanoic acid
CID 90735092
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
2-(3-bromoanilino)-3-phenylpropanoic acid
CID 54890868
3-phenyl-2-pyridin-3-ylpropanoic acid;hydrochloride
CID 175333059
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
(2S)-2-(pyridin-3-ylamino)propanoic acid
CID 159663521
N-benzylpyridin-3-amine;dihydrochloride
CID 71432393
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride?
The IUPAC name of (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride (CID 141048608) is (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride.
What is the SMILES notation for (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride?
The canonical SMILES for (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride is Cl.Cl.O=C(O)[C@H](Cc1ccccc1)Nc1cccnc1.
What is the InChIKey of (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride?
The InChIKey is DSBPLZJFPUNVBI-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H14N2O2.2ClH/c17-14(18)13(9-11-5-2-1-3-6-11)16-12-7-4-8-15-10-12;;/h1-8,10,13,16H,9H2,(H,17,18);2*1H/t13-;;/m0../s1.
What are the key properties of (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride?
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride has a molecular weight of 315.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride is sourced from PubChem (CID 141048608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).