methyl 4-acetamido-4-methylpentanoate

C9H17NO3 — CID 154707019

IUPACmethyl 4-acetamido-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-7(11)10-9(2,3)6-5-8(12)13-4/h5-6H2,1-4H3,(H,10,11)
InChIKeyVMQHXMSDKHSVLX-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds4

About methyl 4-acetamido-4-methylpentanoate

methyl 4-acetamido-4-methylpentanoate (PubChem CID 154707019) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is methyl 4-acetamido-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 4-acetamido-4-methylpentanoate
PubChem CID154707019
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namemethyl 4-acetamido-4-methylpentanoate
SMILESCOC(=O)CCC(C)(C)NC(C)=O
InChIInChI=1S/C9H17NO3/c1-7(11)10-9(2,3)6-5-8(12)13-4/h5-6H2,1-4H3,(H,10,11)
InChIKeyVMQHXMSDKHSVLX-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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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Related Compounds

Methyl 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoate
CID 91642786
Methyl 4-methyl-4-(2-methylprop-2-enoylamino)pentanoate
CID 23181795
methyl (2R)-4-(tert-butylamino)-2-methyl-4-oxobutanoate
CID 58936819
Methyl 4-(tert-butoxycarbonylamino)-4-methylpentanoate
CID 84071722
Methyl 3-acetamidobicyclo[1.1.1]pentane-1-carboxylate
CID 117607648
2,2,4-Trimethyl-4-(propanoylamino)pentanoic acid
CID 137446590
Methyl 4-(methoxycarbonylamino)-2,2,4-trimethylpentanoate
CID 137456868
Methyl 4-methyl-4-(prop-2-enoylamino)pentanoate
CID 139695074
methyl (3S)-4-methyl-3-[(1-propan-2-ylcyclopropyl)carbamoyl]pentanoate
CID 147073642
methyl (3S)-3-(2,3-dimethylbutan-2-ylcarbamoyl)-4-methylpentanoate
CID 148876080
Methyl 4-(tert-butylamino)-4-oxobutanoate
CID 10330090
Methyl 4-[(5-methoxy-2,4-dimethyl-5-oxopentan-2-yl)amino]-2,4-dimethylpentanoate
CID 10402614

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-4-methylpentanoate?
The IUPAC name of methyl 4-acetamido-4-methylpentanoate (CID 154707019) is methyl 4-acetamido-4-methylpentanoate.
What is the SMILES notation for methyl 4-acetamido-4-methylpentanoate?
The canonical SMILES for methyl 4-acetamido-4-methylpentanoate is COC(=O)CCC(C)(C)NC(C)=O.
What is the InChIKey of methyl 4-acetamido-4-methylpentanoate?
The InChIKey is VMQHXMSDKHSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(11)10-9(2,3)6-5-8(12)13-4/h5-6H2,1-4H3,(H,10,11).
What are the key properties of methyl 4-acetamido-4-methylpentanoate?
methyl 4-acetamido-4-methylpentanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-4-methylpentanoate is sourced from PubChem (CID 154707019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).