2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid

C20H22N2O6 — CID 174539428

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N(Cc1cccc([N+](=O)[O-])c1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C20H22N2O6/c1-20(2,3)28-19(25)21(13-14-8-7-11-16(12-14)22(26)27)17(18(23)24)15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,23,24)
InChIKeyLNYMBHAWSOVJPT-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.16
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid (PubChem CID 174539428) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
PubChem CID174539428
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
SMILESCC(C)(C)OC(=O)N(Cc1cccc([N+](=O)[O-])c1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C20H22N2O6/c1-20(2,3)28-19(25)21(13-14-8-7-11-16(12-14)22(26)27)17(18(23)24)15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,23,24)
InChIKeyLNYMBHAWSOVJPT-UHFFFAOYSA-N
XLogP4.16
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
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

(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(3-nitrophenyl)propanoic acid
CID 25232734
tert-butyl N-[3-[(3-nitrophenyl)methoxy]-3-phenylpropyl]carbamate
CID 175033495
tert-butyl N-benzyl-N-[phenyl(trimethylstannyl)methyl]carbamate
CID 177468393
(2S)-2-[3-(3-hydroxyphenyl)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 118973547
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
tert-butyl 3-[(3-nitrophenyl)methylamino]propanoate
CID 103700022
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
tert-butyl N-[2-fluoro-2-(3-nitrophenyl)ethyl]carbamate
CID 175061455
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
[2-[(3,4-dichlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-phenylethyl] 3-nitrobenzenesulfonate
CID 57401589

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid (CID 174539428) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid is CC(C)(C)OC(=O)N(Cc1cccc([N+](=O)[O-])c1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid?
The InChIKey is LNYMBHAWSOVJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-20(2,3)28-19(25)21(13-14-8-7-11-16(12-14)22(26)27)17(18(23)24)15-9-5-4-6-10-15/h4-12,17H,13H2,1-3H3,(H,23,24).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid has a molecular weight of 386.40 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 174539428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).