(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C14H17BrN2O6S — CID 140534698

IUPAC(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(Sc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H17BrN2O6S/c1-13(2,3)23-12(20)16-14(4,11(18)19)24-10-8(15)6-5-7-9(10)17(21)22/h5-7H,1-4H3,(H,16,20)(H,18,19)/t14-/m1/s1
InChIKeyWMPSPNXZGNONBT-CQSZACIVSA-N
MW421.27 g/mol
LogP3.77
Rot. Bonds5

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

(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 140534698) has the molecular formula C14H17BrN2O6S and a molecular weight of 421.27 g/mol. Its IUPAC name is (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID140534698
Molecular FormulaC14H17BrN2O6S
Molecular Weight421.27 g/mol
Exact Mass420.00
IUPAC Name(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)N[C@](C)(Sc1c(Br)cccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C14H17BrN2O6S/c1-13(2,3)23-12(20)16-14(4,11(18)19)24-10-8(15)6-5-7-9(10)17(21)22/h5-7H,1-4H3,(H,16,20)(H,18,19)/t14-/m1/s1
InChIKeyWMPSPNXZGNONBT-CQSZACIVSA-N
XLogP3.77
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.27
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
(3R)-3-(2-bromo-6-nitrophenyl)sulfanyl-3-formamido-2-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 87322013
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl N-(2-chloro-6-nitrophenyl)carbamate
CID 53438218
(2S)-2-(5-bromo-2-nitrophenyl)-3,3-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169095785
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-(2-nitrophenyl)sulfinylcarbamate
CID 71368420

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 140534698) is (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)N[C@](C)(Sc1c(Br)cccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is WMPSPNXZGNONBT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H17BrN2O6S/c1-13(2,3)23-12(20)16-14(4,11(18)19)24-10-8(15)6-5-7-9(10)17(21)22/h5-7H,1-4H3,(H,16,20)(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
(2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 421.27 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-bromo-6-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 140534698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).