(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride

C11H17ClN3O4- — CID 131739435

IUPAC(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride
SMILESCN[C@@H](C)C(=O)O.Cl.[NH-]Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7N2O2.C4H9NO2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;1-3(5-2)4(6)7;/h1-4,8H,5H2;3,5H,1-2H3,(H,6,7);1H/q-1;;/t;3-;/m.0./s1
InChIKeyCYUJQWQTIVMQCU-RJXKWAGSSA-N
MW290.73 g/mol
LogP2.25
Rot. Bonds4

About (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride

(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride (PubChem CID 131739435) has the molecular formula C11H17ClN3O4- and a molecular weight of 290.73 g/mol. Its IUPAC name is (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride
PubChem CID131739435
Molecular FormulaC11H17ClN3O4-
Molecular Weight290.73 g/mol
Exact Mass290.09
IUPAC Name(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride
SMILESCN[C@@H](C)C(=O)O.Cl.[NH-]Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7N2O2.C4H9NO2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;1-3(5-2)4(6)7;/h1-4,8H,5H2;3,5H,1-2H3,(H,6,7);1H/q-1;;/t;3-;/m.0./s1
InChIKeyCYUJQWQTIVMQCU-RJXKWAGSSA-N
XLogP2.25
TPSA116.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminoacetic acid;(4-nitrophenyl)methylazanide;hydrochloride
CID 131727693
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride?
The IUPAC name of (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride (CID 131739435) is (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride.
What is the SMILES notation for (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride?
The canonical SMILES for (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride is CN[C@@H](C)C(=O)O.Cl.[NH-]Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride?
The InChIKey is CYUJQWQTIVMQCU-RJXKWAGSSA-N. The full InChI is InChI=1S/C7H7N2O2.C4H9NO2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;1-3(5-2)4(6)7;/h1-4,8H,5H2;3,5H,1-2H3,(H,6,7);1H/q-1;;/t;3-;/m.0./s1.
What are the key properties of (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride?
(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride has a molecular weight of 290.73 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride is sourced from PubChem (CID 131739435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).