(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate

C12H16N2O4 — CID 7009597

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILES[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyPPQRSMGDOHLTBE-UWVGGRQHSA-N
MW252.27 g/mol
LogP-2.93
Rot. Bonds6

About (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate (PubChem CID 7009597) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate
PubChem CID7009597
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate
SMILES[NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyPPQRSMGDOHLTBE-UWVGGRQHSA-N
XLogP-2.93
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate (CID 7009597) is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate is [NH3+][C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
The InChIKey is PPQRSMGDOHLTBE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9(7-15)11(16)14-10(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate has a molecular weight of 252.27 g/mol, XLogP of -2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7009597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).