(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid

C15H20N2O6 — CID 158338222

IUPAC(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-9(10-5-7-11(8-6-10)17(21)22)12(13(18)19)16-14(20)23-15(2,3)4/h5-9,12H,1-4H3,(H,16,20)(H,18,19)/t9-,12?/m0/s1
InChIKeyFQTBNHNSLSVAIQ-QHGLUPRGSA-N
MW324.33 g/mol
LogP2.68
Rot. Bonds5

About (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid

(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid (PubChem CID 158338222) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
PubChem CID158338222
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
SMILESC[C@@H](c1ccc([N+](=O)[O-])cc1)C(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-9(10-5-7-11(8-6-10)17(21)22)12(13(18)19)16-14(20)23-15(2,3)4/h5-9,12H,1-4H3,(H,16,20)(H,18,19)/t9-,12?/m0/s1
InChIKeyFQTBNHNSLSVAIQ-QHGLUPRGSA-N
XLogP2.68
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
(2S,3S)-2-acetamido-3-(4-nitrophenyl)butanoic acid
CID 40558447
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 66961775
4-O-tert-butyl 1-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanedioate
CID 67096838
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87823113
(2S,3R)-2-amino-3-(4-nitrophenyl)butanoic acid
CID 14598190

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid?
The IUPAC name of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid (CID 158338222) is (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid?
The canonical SMILES for (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid is C[C@@H](c1ccc([N+](=O)[O-])cc1)C(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid?
The InChIKey is FQTBNHNSLSVAIQ-QHGLUPRGSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9(10-5-7-11(8-6-10)17(21)22)12(13(18)19)16-14(20)23-15(2,3)4/h5-9,12H,1-4H3,(H,16,20)(H,18,19)/t9-,12?/m0/s1.
What are the key properties of (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid?
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid has a molecular weight of 324.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 158338222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).