(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid

C6H12N2O6S — CID 104929178

IUPAC(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid
SMILESCC[C@H](NS(=O)(=O)NC(=O)OC)C(=O)O
InChIInChI=1S/C6H12N2O6S/c1-3-4(5(9)10)7-15(12,13)8-6(11)14-2/h4,7H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyPNQNUKRMGQMKBH-BYPYZUCNSA-N
MW240.24 g/mol
LogP-0.96
Rot. Bonds5

About (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid

(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid (PubChem CID 104929178) has the molecular formula C6H12N2O6S and a molecular weight of 240.24 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid
PubChem CID104929178
Molecular FormulaC6H12N2O6S
Molecular Weight240.24 g/mol
Exact Mass240.04
IUPAC Name(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid
SMILESCC[C@H](NS(=O)(=O)NC(=O)OC)C(=O)O
InChIInChI=1S/C6H12N2O6S/c1-3-4(5(9)10)7-15(12,13)8-6(11)14-2/h4,7H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKeyPNQNUKRMGQMKBH-BYPYZUCNSA-N
XLogP-0.96
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 28364962
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CID 28364965
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CID 53807104
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CID 53876274
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CID 76080081
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CID 87183064
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CID 87185856
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CID 88661911
CID 88661911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid (CID 104929178) is (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid is CC[C@H](NS(=O)(=O)NC(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid?
The InChIKey is PNQNUKRMGQMKBH-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H12N2O6S/c1-3-4(5(9)10)7-15(12,13)8-6(11)14-2/h4,7H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid?
(2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid has a molecular weight of 240.24 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylsulfamoylamino)butanoic acid is sourced from PubChem (CID 104929178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).