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

C9H12N2O5 — CID 2734751

IUPAC(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.O
InChIInChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m0./s1
InChIKeyOLZDHJRNUIXKLU-QRPNPIFTSA-N
MW228.20 g/mol
LogP-0.28
Rot. Bonds4

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

(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate (PubChem CID 2734751) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
PubChem CID2734751
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate
SMILESN[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.O
InChIInChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m0./s1
InChIKeyOLZDHJRNUIXKLU-QRPNPIFTSA-N
XLogP-0.28
TPSA137.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.28
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate?
The IUPAC name of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate (CID 2734751) is (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate?
The canonical SMILES for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate is N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O.O.
What is the InChIKey of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate?
The InChIKey is OLZDHJRNUIXKLU-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10N2O4.H2O/c10-8(9(12)13)5-6-1-3-7(4-2-6)11(14)15;/h1-4,8H,5,10H2,(H,12,13);1H2/t8-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate?
(2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate has a molecular weight of 228.20 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-nitrophenyl)propanoic acid;hydrate is sourced from PubChem (CID 2734751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).