methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate

C9H18N2O4 — CID 54449855

IUPACmethyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)NC(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-9(2,3)11-8(14)10-6(5-12)7(13)15-4/h6,12H,5H2,1-4H3,(H2,10,11,14)/t6-/m0/s1
InChIKeyWUECKPSIJNZJAU-LURJTMIESA-N
MW218.25 g/mol
LogP-0.38
Rot. Bonds3

About methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate

methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate (PubChem CID 54449855) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate
PubChem CID54449855
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Namemethyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)NC(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-9(2,3)11-8(14)10-6(5-12)7(13)15-4/h6,12H,5H2,1-4H3,(H2,10,11,14)/t6-/m0/s1
InChIKeyWUECKPSIJNZJAU-LURJTMIESA-N
XLogP-0.38
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl 3-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]propanoate
CID 103021727
methyl (2S)-2-(tert-butylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876554
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 43311461
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
methyl (2S)-3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 131740265
methyl 2-[[2-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-hydroxypropanoate
CID 100992827
5-amino-2-(tert-butylcarbamoylamino)-5-oxopentanoic acid
CID 43210526
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
methyl 3-hydroxy-2-(2-methylpropoxycarbonylamino)propanoate
CID 43407128
methyl 3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoate
CID 61315744

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate (CID 54449855) is methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)NC(C)(C)C.
What is the InChIKey of methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate?
The InChIKey is WUECKPSIJNZJAU-LURJTMIESA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,3)11-8(14)10-6(5-12)7(13)15-4/h6,12H,5H2,1-4H3,(H2,10,11,14)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate?
methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate has a molecular weight of 218.25 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(tert-butylcarbamoylamino)-3-hydroxypropanoate is sourced from PubChem (CID 54449855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).