nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride

C10H13ClN2O3 — CID 174857329

IUPACnitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
SMILESCN[C@@H](Cc1ccccc1)C(=O)ON=O.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-11-9(10(13)15-12-14)7-8-5-3-2-4-6-8;/h2-6,9,11H,7H2,1H3;1H/t9-;/m0./s1
InChIKeyVMSXCNHFXWKOAP-FVGYRXGTSA-N
MW244.68 g/mol
LogP1.46
Rot. Bonds5

About nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride

nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride (PubChem CID 174857329) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namenitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
PubChem CID174857329
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Namenitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
SMILESCN[C@@H](Cc1ccccc1)C(=O)ON=O.Cl
InChIInChI=1S/C10H12N2O3.ClH/c1-11-9(10(13)15-12-14)7-8-5-3-2-4-6-8;/h2-6,9,11H,7H2,1H3;1H/t9-;/m0./s1
InChIKeyVMSXCNHFXWKOAP-FVGYRXGTSA-N
XLogP1.46
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-(methylamino)-3-phenylpropanoate
CID 54240932
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(2S)-2-[[(2R)-2-(methylamino)-3-phosphanylpropanoyl]amino]-3-phenylpropanamide
CID 118910669
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
2-[[2-(methylamino)-3-phenylpropanoyl]amino]butanamide
CID 174410015
(2R)-N-ethyl-2-(methylamino)-3-phenylpropanamide
CID 10608375
(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid
CID 123886328
(2S,5S)-2-[(2S)-butan-2-yl]-5-(methylamino)-4-oxo-6-phenylhexanamide
CID 58071138

Frequently Asked Questions

What is the IUPAC name of nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride?
The IUPAC name of nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride (CID 174857329) is nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride?
The canonical SMILES for nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride is CN[C@@H](Cc1ccccc1)C(=O)ON=O.Cl.
What is the InChIKey of nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride?
The InChIKey is VMSXCNHFXWKOAP-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12N2O3.ClH/c1-11-9(10(13)15-12-14)7-8-5-3-2-4-6-8;/h2-6,9,11H,7H2,1H3;1H/t9-;/m0./s1.
What are the key properties of nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride?
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride has a molecular weight of 244.68 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 174857329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).