2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid

C11H14N2O3 — CID 92856182

IUPAC2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid
SMILESC[C@@H](Cc1ccccc1)N(CC(=O)O)N=O
InChIInChI=1S/C11H14N2O3/c1-9(13(12-16)8-11(14)15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyXXJRSFSDWBICFQ-VIFPVBQESA-N
MW222.24 g/mol
LogP1.69
Rot. Bonds6

About 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid

2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid (PubChem CID 92856182) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid
PubChem CID92856182
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid
SMILESC[C@@H](Cc1ccccc1)N(CC(=O)O)N=O
InChIInChI=1S/C11H14N2O3/c1-9(13(12-16)8-11(14)15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyXXJRSFSDWBICFQ-VIFPVBQESA-N
XLogP1.69
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid?
The IUPAC name of 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid (CID 92856182) is 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid?
The canonical SMILES for 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid is C[C@@H](Cc1ccccc1)N(CC(=O)O)N=O.
What is the InChIKey of 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid?
The InChIKey is XXJRSFSDWBICFQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O3/c1-9(13(12-16)8-11(14)15)7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid?
2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid has a molecular weight of 222.24 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[nitroso-[(2S)-1-phenylpropan-2-yl]amino]acetic acid is sourced from PubChem (CID 92856182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).