ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C11H23NO4 — CID 158437158

IUPACethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC.C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4.C2H6/c1-6(7(11)12)5-10-8(13)14-9(2,3)4;1-2/h6H,5H2,1-4H3,(H,10,13)(H,11,12);1-2H3/t6-;/m0./s1
InChIKeyHCJGSMVUJYLBTP-RGMNGODLSA-N
MW233.31 g/mol
LogP2.26
Rot. Bonds3

About ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158437158) has the molecular formula C11H23NO4 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Nameethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID158437158
Molecular FormulaC11H23NO4
Molecular Weight233.31 g/mol
Exact Mass233.16
IUPAC Nameethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC.C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C9H17NO4.C2H6/c1-6(7(11)12)5-10-8(13)14-9(2,3)4;1-2/h6H,5H2,1-4H3,(H,10,13)(H,11,12);1-2H3/t6-;/m0./s1
InChIKeyHCJGSMVUJYLBTP-RGMNGODLSA-N
XLogP2.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
(2S,3R)-2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 170324180
(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10899749
tert-butyl N-[(2R)-3-bromo-2-methylpropyl]carbamate
CID 86601426
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
2-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanedioic acid
CID 119053739
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoic acid
CID 121437627
tert-butyl N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]carbamate
CID 62667302
2-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoic acid
CID 155121011
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
tert-butyl N-[(2R)-3-hydroxy-2,3-dimethylbutyl]carbamate
CID 87400882

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158437158) is ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC.C[C@@H](CNC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is HCJGSMVUJYLBTP-RGMNGODLSA-N. The full InChI is InChI=1S/C9H17NO4.C2H6/c1-6(7(11)12)5-10-8(13)14-9(2,3)4;1-2/h6H,5H2,1-4H3,(H,10,13)(H,11,12);1-2H3/t6-;/m0./s1.
What are the key properties of ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158437158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).