(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid

C9H17NO5S — CID 103791061

IUPAC(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid
SMILESCC(C)S(=O)(=O)C(C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-5(2)16(14,15)7(4)8(11)10-6(3)9(12)13/h5-7H,1-4H3,(H,10,11)(H,12,13)/t6-,7?/m0/s1
InChIKeyNIPSYSIGYKVKHY-PKPIPKONSA-N
MW251.30 g/mol
LogP-0.21
Rot. Bonds5

About (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid

(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid (PubChem CID 103791061) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid
PubChem CID103791061
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid
SMILESCC(C)S(=O)(=O)C(C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO5S/c1-5(2)16(14,15)7(4)8(11)10-6(3)9(12)13/h5-7H,1-4H3,(H,10,11)(H,12,13)/t6-,7?/m0/s1
InChIKeyNIPSYSIGYKVKHY-PKPIPKONSA-N
XLogP-0.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 115731150
2-[2-(methanesulfonamido)propanoylamino]propanoic acid
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CID 6933164
4-(1-carboxyethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498098
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanoic acid
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2-[[(2S)-2-aminopropanoyl]amino]propanoic acid;hydrochloride
CID 88920207
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoic acid
CID 5488264
2-[2-(propan-2-ylamino)propanoylamino]propanoic acid
CID 178159250
2-(2-methylbutanoylamino)propanoic acid
CID 14758658
2-[1-(butan-2-ylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117065
2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid (CID 103791061) is (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid is CC(C)S(=O)(=O)C(C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid?
The InChIKey is NIPSYSIGYKVKHY-PKPIPKONSA-N. The full InChI is InChI=1S/C9H17NO5S/c1-5(2)16(14,15)7(4)8(11)10-6(3)9(12)13/h5-7H,1-4H3,(H,10,11)(H,12,13)/t6-,7?/m0/s1.
What are the key properties of (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid?
(2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid has a molecular weight of 251.30 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-propan-2-ylsulfonylpropanoylamino)propanoic acid is sourced from PubChem (CID 103791061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).