(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate

C11H14N2O3 — CID 7092603

IUPAC(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
SMILES[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyJBCLFWXMTIKCCB-SECBINFHSA-N
MW222.24 g/mol
LogP-2.29
Rot. Bonds5

About (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate

(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate (PubChem CID 7092603) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
PubChem CID7092603
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
SMILES[NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m1/s1
InChIKeyJBCLFWXMTIKCCB-SECBINFHSA-N
XLogP-2.29
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-2.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(2-azaniumylacetyl)amino]acetyl]amino]-3-phenylpropanoate
CID 6993372
(2R)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 6994634
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101
(2S)-2-[[2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 6994675
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(2S)-2-[[(2R)-2-azaniumyl-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 6992311
(2S)-3-phenyl-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 2027501
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoate
CID 2016663
(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3-phenylpropanoate
CID 6956673
(2S)-2-[(3-acetamidophenyl)carbamoylamino]-3-phenylpropanoate
CID 7623387
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
(2S)-2-[[(2S)-2-[(2-azaniumylacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 7016072

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate (CID 7092603) is (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate is [NH3+]CC(=O)N[C@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
The InChIKey is JBCLFWXMTIKCCB-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate?
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate has a molecular weight of 222.24 g/mol, XLogP of -2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 7092603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).