2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid

C14H18N2O5 — CID 79264890

IUPAC2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(2,3)15(9-13(18)19)12(17)8-10-6-4-5-7-11(10)16(20)21/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeySLOUXKBRTOCDIR-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.85
Rot. Bonds5

About 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid

2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid (PubChem CID 79264890) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
PubChem CID79264890
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-14(2,3)15(9-13(18)19)12(17)8-10-6-4-5-7-11(10)16(20)21/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeySLOUXKBRTOCDIR-UHFFFAOYSA-N
XLogP1.85
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
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-[[2-(2-nitrophenyl)acetyl]-propylamino]acetic acid
CID 61012209
2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 79264889
2-[carboxymethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63645958
3-[tert-butyl-[2-(2-nitrophenyl)ethyl]amino]propanoic acid
CID 63061615
3-[ethyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 61007834
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
2-[methyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 62627251
3-[cyclopropyl-[2-(2-nitrophenyl)acetyl]amino]propanoic acid
CID 60844176
2-[2-(2-nitrophenyl)ethyl-propylamino]acetic acid
CID 55218342
2-[[(2S)-2-aminopropanoyl]-[(2-nitrophenyl)methyl]amino]acetic acid
CID 71405636
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid (CID 79264890) is 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid?
The InChIKey is SLOUXKBRTOCDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-14(2,3)15(9-13(18)19)12(17)8-10-6-4-5-7-11(10)16(20)21/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid?
2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid has a molecular weight of 294.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(2-nitrophenyl)acetyl]amino]acetic acid is sourced from PubChem (CID 79264890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).