(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

C12H14BrNO6S — CID 104936115

IUPAC(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO6S/c1-20-11(15)7-6-10(12(16)17)14-21(18,19)9-4-2-8(13)3-5-9/h2-5,10,14H,6-7H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyZHCIAXUORNWJEP-SNVBAGLBSA-N
MW380.22 g/mol
LogP1.13
Rot. Bonds7

About (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 104936115) has the molecular formula C12H14BrNO6S and a molecular weight of 380.22 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID104936115
Molecular FormulaC12H14BrNO6S
Molecular Weight380.22 g/mol
Exact Mass378.97
IUPAC Name(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H14BrNO6S/c1-20-11(15)7-6-10(12(16)17)14-21(18,19)9-4-2-8(13)3-5-9/h2-5,10,14H,6-7H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyZHCIAXUORNWJEP-SNVBAGLBSA-N
XLogP1.13
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.22
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2R)-2-[(4-bromophenyl)sulfonylamino]hexanedioic acid
CID 107266567
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylsulfanylpropanoic acid
CID 1242610
5-methoxy-5-oxo-2-(1H-pyrazol-4-ylsulfonylamino)pentanoic acid
CID 82786695
(2S)-2,6-bis[(4-bromophenyl)sulfonylamino]hexanoic acid
CID 86604364
2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-4-methylpentanoic acid
CID 18914695
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82780936
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 106265938
(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 114005092

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (CID 104936115) is (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is ZHCIAXUORNWJEP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14BrNO6S/c1-20-11(15)7-6-10(12(16)17)14-21(18,19)9-4-2-8(13)3-5-9/h2-5,10,14H,6-7H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 380.22 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 104936115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).