(2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid

C13H25N3O4S — CID 174658799

IUPAC(2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid
SMILESN[C@@H](CN(C1CCCC2CCCCC21)S(N)(=O)=O)C(=O)O
InChIInChI=1S/C13H25N3O4S/c14-11(13(17)18)8-16(21(15,19)20)12-7-3-5-9-4-1-2-6-10(9)12/h9-12H,1-8,14H2,(H,17,18)(H2,15,19,20)/t9?,10?,11-,12?/m0/s1
InChIKeyZWIOJZRCIKNQKC-FYJQFVIDSA-N
MW319.43 g/mol
LogP0.26
Rot. Bonds5

About (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid

(2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid (PubChem CID 174658799) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid
PubChem CID174658799
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC Name(2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid
SMILESN[C@@H](CN(C1CCCC2CCCCC21)S(N)(=O)=O)C(=O)O
InChIInChI=1S/C13H25N3O4S/c14-11(13(17)18)8-16(21(15,19)20)12-7-3-5-9-4-1-2-6-10(9)12/h9-12H,1-8,14H2,(H,17,18)(H2,15,19,20)/t9?,10?,11-,12?/m0/s1
InChIKeyZWIOJZRCIKNQKC-FYJQFVIDSA-N
XLogP0.26
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-[cyclopropyl(sulfamoyl)amino]butanoic acid
CID 174670463
(2S)-2-amino-3-[propan-2-yl(sulfamoyl)amino]propanoic acid
CID 174670415
(2S)-2-amino-3-[piperidin-4-ylmethyl(sulfamoyl)amino]propanoic acid
CID 67154842
2-amino-3-[piperidin-4-ylmethyl(sulfamoyl)amino]propanoic acid
CID 67154841
2-amino-3-[2-(dimethylamino)ethyl-sulfamoylamino]propanoic acid
CID 87289653
2-amino-3-[2-cyclopentylethyl(methyl)amino]propanoic acid
CID 115240935
2-amino-3-(1-cyclopentylethylamino)propanoic acid
CID 103251923
(2R)-2-amino-3-pyrrolidin-1-ylsulfonylpropanoic acid
CID 70945668
2-amino-3-(cyclohexylamino)propanoic acid
CID 64582225
3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 81362050
2-amino-4-[cycloheptyl(methyl)amino]butanoic acid
CID 63055281
2-amino-5-cyclobutyl-4-methylhexanoic acid
CID 174468126

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid (CID 174658799) is (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid is N[C@@H](CN(C1CCCC2CCCCC21)S(N)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid?
The InChIKey is ZWIOJZRCIKNQKC-FYJQFVIDSA-N. The full InChI is InChI=1S/C13H25N3O4S/c14-11(13(17)18)8-16(21(15,19)20)12-7-3-5-9-4-1-2-6-10(9)12/h9-12H,1-8,14H2,(H,17,18)(H2,15,19,20)/t9?,10?,11-,12?/m0/s1.
What are the key properties of (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid?
(2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid has a molecular weight of 319.43 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl(sulfamoyl)amino]-2-aminopropanoic acid is sourced from PubChem (CID 174658799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).