(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid

C11H14N2O6S — CID 104929105

IUPAC(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
SMILESCOC(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-19-11(16)13-20(17,18)12-9(10(14)15)7-8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyHFOLUBDRKHDURI-VIFPVBQESA-N
MW302.31 g/mol
LogP-0.13
Rot. Bonds6

About (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid

(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid (PubChem CID 104929105) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
PubChem CID104929105
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
SMILESCOC(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H14N2O6S/c1-19-11(16)13-20(17,18)12-9(10(14)15)7-8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyHFOLUBDRKHDURI-VIFPVBQESA-N
XLogP-0.13
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-(methoxycarbonylsulfamoylamino)propanoic acid
CID 104929109
3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
CID 114805224
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(2R)-2-[(2-methoxy-3-phenylpropyl)sulfonylamino]-3-phenylpropanoic acid
CID 122103385
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
(2S)-5-methoxy-2-(methoxycarbonylsulfamoylamino)-5-oxopentanoic acid
CID 114005093
methyl 2-(methoxycarbonylsulfamoylamino)-2-phenylacetate
CID 114465514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid (CID 104929105) is (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid is COC(=O)NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid?
The InChIKey is HFOLUBDRKHDURI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-19-11(16)13-20(17,18)12-9(10(14)15)7-8-5-3-2-4-6-8/h2-6,9,12H,7H2,1H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid?
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid has a molecular weight of 302.31 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 104929105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).