cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C9H16CsNO5 — CID 87920058

IUPACcesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(O)C(NC(=O)OC(C)(C)C)C(=O)[O-].[Cs+]
InChIInChI=1S/C9H17NO5.Cs/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4;/h5-6,11H,1-4H3,(H,10,14)(H,12,13);/q;+1/p-1
InChIKeyRQIDJIKNTZTXMC-UHFFFAOYSA-M
MW351.13 g/mol
LogP-3.99
Rot. Bonds3

About cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 87920058) has the molecular formula C9H16CsNO5 and a molecular weight of 351.13 g/mol. Its IUPAC name is cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namecesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID87920058
Molecular FormulaC9H16CsNO5
Molecular Weight351.13 g/mol
Exact Mass351.01
IUPAC Namecesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(O)C(NC(=O)OC(C)(C)C)C(=O)[O-].[Cs+]
InChIInChI=1S/C9H17NO5.Cs/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4;/h5-6,11H,1-4H3,(H,10,14)(H,12,13);/q;+1/p-1
InChIKeyRQIDJIKNTZTXMC-UHFFFAOYSA-M
XLogP-3.99
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 5-3.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

potassium 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 23672899
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
lithium 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 162520562
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71435357
(2S,3S)-3-hydroxy-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperidine-4-carbonyl]amino]butanoate
CID 7091449
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
sodium [[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]oxymethanesulfonate
CID 140666148
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 6992568
(3R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 87925903
(2R)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 126969835
(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 86308273
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650

Frequently Asked Questions

What is the IUPAC name of cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 87920058) is cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(O)C(NC(=O)OC(C)(C)C)C(=O)[O-].[Cs+].
What is the InChIKey of cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is RQIDJIKNTZTXMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO5.Cs/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4;/h5-6,11H,1-4H3,(H,10,14)(H,12,13);/q;+1/p-1.
What are the key properties of cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 351.13 g/mol, XLogP of -3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cesium 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 87920058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).