(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17BrN2O8 — CID 169095785

IUPAC(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C(=O)O)(c1cc(Br)ccc1[N+](=O)[O-])C(O)O
InChIInChI=1S/C14H17BrN2O8/c1-13(2,3)25-12(22)16-14(10(18)19,11(20)21)8-6-7(15)4-5-9(8)17(23)24/h4-6,10,18-19H,1-3H3,(H,16,22)(H,20,21)/t14-/m0/s1
InChIKeyDLEFKSARDMKRRS-AWEZNQCLSA-N
MW421.20 g/mol
LogP1.47
Rot. Bonds5

About (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 169095785) has the molecular formula C14H17BrN2O8 and a molecular weight of 421.20 g/mol. Its IUPAC name is (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID169095785
Molecular FormulaC14H17BrN2O8
Molecular Weight421.20 g/mol
Exact Mass420.02
IUPAC Name(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@@](C(=O)O)(c1cc(Br)ccc1[N+](=O)[O-])C(O)O
InChIInChI=1S/C14H17BrN2O8/c1-13(2,3)25-12(22)16-14(10(18)19,11(20)21)8-6-7(15)4-5-9(8)17(23)24/h4-6,10,18-19H,1-3H3,(H,16,22)(H,20,21)/t14-/m0/s1
InChIKeyDLEFKSARDMKRRS-AWEZNQCLSA-N
XLogP1.47
TPSA159.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563
tert-butyl N-[2-(4-bromo-2-nitroanilino)ethyl]carbamate
CID 67293348
methyl 2-(5-bromo-2-nitrophenoxy)-2-methylpropanoate
CID 126645197
tert-butyl N-(5-bromo-2-methyl-3-nitrophenyl)carbamate
CID 153318180
(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140534698
3-(4-bromo-2-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622372
(2S)-3-(5-chloro-2-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67076714
tert-butyl N-[3-(3-fluoro-4-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832555
3-(3,4-dibromo-2-hydroxy-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881320
(2S)-3-(5-fluoro-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68781159
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430104

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 169095785) is (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@@](C(=O)O)(c1cc(Br)ccc1[N+](=O)[O-])C(O)O.
What is the InChIKey of (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is DLEFKSARDMKRRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17BrN2O8/c1-13(2,3)25-12(22)16-14(10(18)19,11(20)21)8-6-7(15)4-5-9(8)17(23)24/h4-6,10,18-19H,1-3H3,(H,16,22)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 421.20 g/mol, XLogP of 1.47, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 169095785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).