tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate

C13H25NO4 — CID 10753776

IUPACtert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)8-10(14-11(16)6-7-15)12(17)18-13(3,4)5/h9-10,15H,6-8H2,1-5H3,(H,14,16)/t10-/m0/s1
InChIKeyJNIBJDDDIOLPJC-JTQLQIEISA-N
MW259.35 g/mol
LogP1.24
Rot. Bonds6

About tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate

tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate (PubChem CID 10753776) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
PubChem CID10753776
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)CCO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-9(2)8-10(14-11(16)6-7-15)12(17)18-13(3,4)5/h9-10,15H,6-8H2,1-5H3,(H,14,16)/t10-/m0/s1
InChIKeyJNIBJDDDIOLPJC-JTQLQIEISA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 85256183
tert-butyl (2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoate
CID 175818879
tert-butyl 2-(ethylamino)-4-methylpentanoate
CID 142936593
tert-butyl (2S)-2-(2,2-dimethylpropylamino)-4-methylpentanoate
CID 86641982
tert-butyl (2S)-2-(methanesulfonamido)-4-methylpentanoate
CID 86641981
methyl (2S)-2-(3-aminopropanoylamino)-4-methylpentanoate
CID 103954799
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]pentanoate
CID 112603567
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 174668046
methyl (2S)-2-(3,3-dimethylbutanoylamino)-4-methylpentanoate
CID 22872263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate?
The IUPAC name of tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate (CID 10753776) is tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate.
What is the SMILES notation for tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate?
The canonical SMILES for tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate is CC(C)C[C@H](NC(=O)CCO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate?
The InChIKey is JNIBJDDDIOLPJC-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO4/c1-9(2)8-10(14-11(16)6-7-15)12(17)18-13(3,4)5/h9-10,15H,6-8H2,1-5H3,(H,14,16)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate?
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate has a molecular weight of 259.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate is sourced from PubChem (CID 10753776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).