2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid

C21H24N2O7 — CID 10251323

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-17(19(24)25)12-15-11-16(9-10-18(15)23(27)28)29-13-14-7-5-4-6-8-14/h4-11,17H,12-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyGDZGTFUYSOTMLQ-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.69
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid (PubChem CID 10251323) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
PubChem CID10251323
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-17(19(24)25)12-15-11-16(9-10-18(15)23(27)28)29-13-14-7-5-4-6-8-14/h4-11,17H,12-13H2,1-3H3,(H,22,26)(H,24,25)
InChIKeyGDZGTFUYSOTMLQ-UHFFFAOYSA-N
XLogP3.69
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
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

(2S)-3-(5-formyl-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87571962
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
(2S)-3-[5-[(N-methylanilino)methyl]-2-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781247
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10321231
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-phenylmethoxy-1-phenylmethoxycarbonylindol-3-yl)propanoic acid
CID 156903357
(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917545
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
CID 156904046

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid (CID 10251323) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid is CC(C)(C)OC(=O)NC(Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid?
The InChIKey is GDZGTFUYSOTMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-21(2,3)30-20(26)22-17(19(24)25)12-15-11-16(9-10-18(15)23(27)28)29-13-14-7-5-4-6-8-14/h4-11,17H,12-13H2,1-3H3,(H,22,26)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 10251323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).