(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid

C8H15NO6S — CID 104964594

IUPAC(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-4(10)6(8(12)13)9-7(11)5(2)16(3,14)15/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t4-,5?,6+/m1/s1
InChIKeyDCDWOOJTLZHAKC-QBQQJPCDSA-N
MW253.28 g/mol
LogP-1.63
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid (PubChem CID 104964594) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
PubChem CID104964594
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid
SMILESCC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)S(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-4(10)6(8(12)13)9-7(11)5(2)16(3,14)15/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t4-,5?,6+/m1/s1
InChIKeyDCDWOOJTLZHAKC-QBQQJPCDSA-N
XLogP-1.63
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-methyl-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 103804185
2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 115731150
(2S,3R)-3-hydroxy-2-[[(2S)-2-(hydroxyamino)propanoyl]amino]butanoic acid
CID 175946093
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
2-(2-ethylbutanoylamino)-3-hydroxybutanoic acid
CID 21201077
(2S,3R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
CID 104964818
2-hydroxy-4-(2-methylsulfonylpropanoylamino)butanoic acid
CID 107832064
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 11352962
3-methoxy-2-(2-methylsulfonylpropanoylamino)propanoic acid
CID 104517760
4-amino-2-(2-methylsulfonylpropanoylamino)-4-oxobutanoic acid
CID 104517415
N-methyl-2-methylsulfonylpropanamide
CID 54261132

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid (CID 104964594) is (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid is CC(C(=O)N[C@H](C(=O)O)[C@@H](C)O)S(C)(=O)=O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid?
The InChIKey is DCDWOOJTLZHAKC-QBQQJPCDSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-4(10)6(8(12)13)9-7(11)5(2)16(3,14)15/h4-6,10H,1-3H3,(H,9,11)(H,12,13)/t4-,5?,6+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid has a molecular weight of 253.28 g/mol, XLogP of -1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(2-methylsulfonylpropanoylamino)butanoic acid is sourced from PubChem (CID 104964594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).