(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole

C10H12N6O4 — CID 67515651

IUPAC(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.c1nn[nH]n1
InChIInChI=1S/C9H10N2O4.CH2N4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;1-2-4-5-3-1/h1-4,8H,5,10H2,(H,12,13);1H,(H,2,3,4,5)/t8-;/m0./s1
InChIKeyCRFGQSAUTSYACS-QRPNPIFTSA-N
MW280.24 g/mol
LogP-0.25
Rot. Bonds4

About (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole

(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole (PubChem CID 67515651) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole
PubChem CID67515651
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.c1nn[nH]n1
InChIInChI=1S/C9H10N2O4.CH2N4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;1-2-4-5-3-1/h1-4,8H,5,10H2,(H,12,13);1H,(H,2,3,4,5)/t8-;/m0./s1
InChIKeyCRFGQSAUTSYACS-QRPNPIFTSA-N
XLogP-0.25
TPSA160.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2S)-2-amino-3-[4-[5-(4-nitrophenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid;hydrochloride
CID 164571343
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617
2-amino-3-phenylpropanoic acid;nitric acid
CID 54766272
(2R)-2-amino-N-(2-aminoethyl)-3-(4-nitrophenyl)propanamide
CID 129361681
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2S)-2-amino-3-(4-nitrooxyphenyl)propanoic acid;silver
CID 174523785
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole?
The IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole (CID 67515651) is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole.
What is the SMILES notation for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole?
The canonical SMILES for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole is N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.c1nn[nH]n1.
What is the InChIKey of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole?
The InChIKey is CRFGQSAUTSYACS-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10N2O4.CH2N4/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;1-2-4-5-3-1/h1-4,8H,5,10H2,(H,12,13);1H,(H,2,3,4,5)/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole?
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole has a molecular weight of 280.24 g/mol, XLogP of -0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;2H-tetrazole is sourced from PubChem (CID 67515651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).