methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate

C9H17NO3 — CID 10997764

IUPACmethyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate
SMILESCC[C@@H](C)NC(=O)CCC(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-7(2)10-8(11)5-6-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1
InChIKeyJZWUIDRFDPVROW-SSDOTTSWSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate (PubChem CID 10997764) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate
PubChem CID10997764
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate
SMILESCC[C@@H](C)NC(=O)CCC(=O)OC
InChIInChI=1S/C9H17NO3/c1-4-7(2)10-8(11)5-6-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1
InChIKeyJZWUIDRFDPVROW-SSDOTTSWSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate (CID 10997764) is methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate is CC[C@@H](C)NC(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate?
The InChIKey is JZWUIDRFDPVROW-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-7(2)10-8(11)5-6-9(12)13-3/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1.
What are the key properties of methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate?
methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-butan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 10997764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).