(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid

C11H15N3O5S — CID 939163

IUPAC(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(5-3-8)20(12,18)19/h2-5,7H,6H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)/t7-/m0/s1
InChIKeyDYHXAUIGBHUCKI-ZETCQYMHSA-N
MW301.32 g/mol
LogP-0.39
Rot. Bonds5

About (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid

(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid (PubChem CID 939163) has the molecular formula C11H15N3O5S and a molecular weight of 301.32 g/mol. Its IUPAC name is (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
PubChem CID939163
Molecular FormulaC11H15N3O5S
Molecular Weight301.32 g/mol
Exact Mass301.07
IUPAC Name(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
SMILESC[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H15N3O5S/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(5-3-8)20(12,18)19/h2-5,7H,6H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)/t7-/m0/s1
InChIKeyDYHXAUIGBHUCKI-ZETCQYMHSA-N
XLogP-0.39
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
methyl (2R,3R)-3-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 51432316
methyl (2S)-4-methyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]pentanoate
CID 2005630
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(4-sulfamoylphenyl)methyl]urea
CID 51927382
methyl 3-phenyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoate
CID 4593690
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid (CID 939163) is (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid is C[C@H](NC(=O)NCc1ccc(S(N)(=O)=O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid?
The InChIKey is DYHXAUIGBHUCKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H15N3O5S/c1-7(10(15)16)14-11(17)13-6-8-2-4-9(5-3-8)20(12,18)19/h2-5,7H,6H2,1H3,(H,15,16)(H2,12,18,19)(H2,13,14,17)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid?
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid has a molecular weight of 301.32 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).