(2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid

C9H17NO4 — CID 45122334

IUPAC(2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid
SMILESCCCCC(=O)N[C@@](C)(CO)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-7(12)10-9(2,6-11)8(13)14/h11H,3-6H2,1-2H3,(H,10,12)(H,13,14)/t9-/m0/s1
InChIKeyGNXXUCFUMLILCA-VIFPVBQESA-N
MW203.24 g/mol
LogP0.13
Rot. Bonds6

About (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid

(2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid (PubChem CID 45122334) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid
PubChem CID45122334
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid
SMILESCCCCC(=O)N[C@@](C)(CO)C(=O)O
InChIInChI=1S/C9H17NO4/c1-3-4-5-7(12)10-9(2,6-11)8(13)14/h11H,3-6H2,1-2H3,(H,10,12)(H,13,14)/t9-/m0/s1
InChIKeyGNXXUCFUMLILCA-VIFPVBQESA-N
XLogP0.13
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid (CID 45122334) is (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid is CCCCC(=O)N[C@@](C)(CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid?
The InChIKey is GNXXUCFUMLILCA-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NO4/c1-3-4-5-7(12)10-9(2,6-11)8(13)14/h11H,3-6H2,1-2H3,(H,10,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid?
(2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid has a molecular weight of 203.24 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-methyl-2-(pentanoylamino)propanoic acid is sourced from PubChem (CID 45122334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).