(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid

C8H14N2O8S — CID 114005093

IUPAC(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)NC(=O)OC)C(=O)O
InChIInChI=1S/C8H14N2O8S/c1-17-6(11)4-3-5(7(12)13)9-19(15,16)10-8(14)18-2/h5,9H,3-4H2,1-2H3,(H,10,14)(H,12,13)/t5-/m0/s1
InChIKeyXKPZALAFQWBETP-YFKPBYRVSA-N
MW298.27 g/mol
LogP-1.42
Rot. Bonds7

About (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid

(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid (PubChem CID 114005093) has the molecular formula C8H14N2O8S and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
PubChem CID114005093
Molecular FormulaC8H14N2O8S
Molecular Weight298.27 g/mol
Exact Mass298.05
IUPAC Name(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)NC(=O)OC)C(=O)O
InChIInChI=1S/C8H14N2O8S/c1-17-6(11)4-3-5(7(12)13)9-19(15,16)10-8(14)18-2/h5,9H,3-4H2,1-2H3,(H,10,14)(H,12,13)/t5-/m0/s1
InChIKeyXKPZALAFQWBETP-YFKPBYRVSA-N
XLogP-1.42
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(cyclopropylsulfamoylamino)-5-methoxy-5-oxopentanoic acid
CID 114806990
5-methoxy-5-oxo-2-(2,2,2-trifluoroethylsulfamoylamino)pentanoic acid
CID 114806989
(2S)-2-(cyclohexylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 107823923
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
(2R)-2-(1-cyanoethylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005099
(2R)-2-(cyclopentylsulfonylamino)-5-methoxy-5-oxopentanoic acid
CID 114005100
5-methoxy-2-methyl-5-oxopentanoic acid
CID 13192897
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]pentanedioate
CID 155093571
(2S)-5-methoxy-2-(methylamino)-5-oxopentanoic acid;hydrochloride
CID 122173679
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713

Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid (CID 114005093) is (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid is COC(=O)CC[C@H](NS(=O)(=O)NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid?
The InChIKey is XKPZALAFQWBETP-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N2O8S/c1-17-6(11)4-3-5(7(12)13)9-19(15,16)10-8(14)18-2/h5,9H,3-4H2,1-2H3,(H,10,14)(H,12,13)/t5-/m0/s1.
What are the key properties of (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid?
(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid has a molecular weight of 298.27 g/mol, XLogP of -1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 114005093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).