2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol

C13H18N2O7 — CID 70405485

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
SMILESCC(C)(C)OC(=O)NCC(=O)O.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C7H13NO4.C6H5NO3/c1-7(2,3)12-6(11)8-4-5(9)10;8-6-3-1-5(2-4-6)7(9)10/h4H2,1-3H3,(H,8,11)(H,9,10);1-4,8H
InChIKeyNSHSLOAGMPWJAB-UHFFFAOYSA-N
MW314.29 g/mol
LogP1.90
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol

2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol (PubChem CID 70405485) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
PubChem CID70405485
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
SMILESCC(C)(C)OC(=O)NCC(=O)O.O=[N+]([O-])c1ccc(O)cc1
InChIInChI=1S/C7H13NO4.C6H5NO3/c1-7(2,3)12-6(11)8-4-5(9)10;8-6-3-1-5(2-4-6)7(9)10/h4H2,1-3H3,(H,8,11)(H,9,10);1-4,8H
InChIKeyNSHSLOAGMPWJAB-UHFFFAOYSA-N
XLogP1.90
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
tert-butyl N-[(3-hydroxy-5-nitrophenyl)methyl]carbamate
CID 170647020
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
tert-butyl N-[2-(N-formyl-4-nitroanilino)ethyl]carbamate
CID 16736004
ethane-1,2-diol;2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 175289352
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
ethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (4-nitrophenyl) carbonate
CID 144762750

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol (CID 70405485) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol is CC(C)(C)OC(=O)NCC(=O)O.O=[N+]([O-])c1ccc(O)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol?
The InChIKey is NSHSLOAGMPWJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C6H5NO3/c1-7(2,3)12-6(11)8-4-5(9)10;8-6-3-1-5(2-4-6)7(9)10/h4H2,1-3H3,(H,8,11)(H,9,10);1-4,8H.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol?
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol has a molecular weight of 314.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol is sourced from PubChem (CID 70405485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).