(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid

C14H17BrN2O6S — CID 87322013

IUPAC(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC(C(=O)O)[C@H](NC=O)Sc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O6S/c1-14(2,3)23-10(13(19)20)12(16-7-18)24-11-8(15)5-4-6-9(11)17(21)22/h4-7,10,12H,1-3H3,(H,16,18)(H,19,20)/t10?,12-/m1/s1
InChIKeyMXGCNGOUAHKNNL-TVKKRMFBSA-N
MW421.27 g/mol
LogP2.79
Rot. Bonds8

About (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid

(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 87322013) has the molecular formula C14H17BrN2O6S and a molecular weight of 421.27 g/mol. Its IUPAC name is (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID87322013
Molecular FormulaC14H17BrN2O6S
Molecular Weight421.27 g/mol
Exact Mass420.00
IUPAC Name(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC(C(=O)O)[C@H](NC=O)Sc1c(Br)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17BrN2O6S/c1-14(2,3)23-10(13(19)20)12(16-7-18)24-11-8(15)5-4-6-9(11)17(21)22/h4-7,10,12H,1-3H3,(H,16,18)(H,19,20)/t10?,12-/m1/s1
InChIKeyMXGCNGOUAHKNNL-TVKKRMFBSA-N
XLogP2.79
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 140534698
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
methyl 3-(2-bromo-6-nitrophenyl)prop-2-enoate
CID 175313586
2-(2-bromo-6-nitrophenyl)propan-2-amine
CID 164653573
2-(2-bromophenyl)sulfanyl-3-nitrobenzoic acid
CID 610867
3-methyl-2-(2-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355119
(3R)-3-(2-bromo-6-nitroanilino)butanoic acid
CID 121271764
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
(2S)-2-formamido-3-(2-nitrophenoxy)propanoic acid
CID 134353759
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
(1R)-1-(2-bromo-6-nitrophenyl)ethanol
CID 125183611

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 87322013) is (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC(C(=O)O)[C@H](NC=O)Sc1c(Br)cccc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is MXGCNGOUAHKNNL-TVKKRMFBSA-N. The full InChI is InChI=1S/C14H17BrN2O6S/c1-14(2,3)23-10(13(19)20)12(16-7-18)24-11-8(15)5-4-6-9(11)17(21)22/h4-7,10,12H,1-3H3,(H,16,18)(H,19,20)/t10?,12-/m1/s1.
What are the key properties of (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid?
(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 421.27 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 87322013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).