(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid

C12H23NO5 — CID 151093779

IUPAC(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid
SMILESCCCN(C(=O)OC(C)(C)C)[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H23NO5/c1-5-7-13(9(6-8-14)10(15)16)11(17)18-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyMMRIIHZNUARDOC-VIFPVBQESA-N
MW261.32 g/mol
LogP1.47
Rot. Bonds6

About (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid

(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid (PubChem CID 151093779) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid
PubChem CID151093779
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Name(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid
SMILESCCCN(C(=O)OC(C)(C)C)[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H23NO5/c1-5-7-13(9(6-8-14)10(15)16)11(17)18-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyMMRIIHZNUARDOC-VIFPVBQESA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid (CID 151093779) is (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid is CCCN(C(=O)OC(C)(C)C)[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid?
The InChIKey is MMRIIHZNUARDOC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO5/c1-5-7-13(9(6-8-14)10(15)16)11(17)18-12(2,3)4/h9,14H,5-8H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid?
(2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]butanoic acid is sourced from PubChem (CID 151093779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).