methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate

C12H23NO3 — CID 170397026

IUPACmethyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
SMILESCCC(NC(=O)[C@@H](C)CC(C)C)C(=O)OC
InChIInChI=1S/C12H23NO3/c1-6-10(12(15)16-5)13-11(14)9(4)7-8(2)3/h8-10H,6-7H2,1-5H3,(H,13,14)/t9-,10?/m0/s1
InChIKeyKWQMRMVNBWLUQY-RGURZIINSA-N
MW229.32 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate

methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate (PubChem CID 170397026) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
PubChem CID170397026
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
SMILESCCC(NC(=O)[C@@H](C)CC(C)C)C(=O)OC
InChIInChI=1S/C12H23NO3/c1-6-10(12(15)16-5)13-11(14)9(4)7-8(2)3/h8-10H,6-7H2,1-5H3,(H,13,14)/t9-,10?/m0/s1
InChIKeyKWQMRMVNBWLUQY-RGURZIINSA-N
XLogP1.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
CID 2287365
methyl 2-[(2-amino-3-methylpentanoyl)amino]butanoate
CID 119709055
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl 2-[(1-amino-1-oxobutan-2-yl)amino]-4-methylpentanoate
CID 62901379
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550
methyl (2S)-2-[[(2S)-2-hydroxypentanoyl]amino]-4-methylpentanoate
CID 58691175
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
CID 129012241

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate?
The IUPAC name of methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate (CID 170397026) is methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate.
What is the SMILES notation for methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate?
The canonical SMILES for methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate is CCC(NC(=O)[C@@H](C)CC(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate?
The InChIKey is KWQMRMVNBWLUQY-RGURZIINSA-N. The full InChI is InChI=1S/C12H23NO3/c1-6-10(12(15)16-5)13-11(14)9(4)7-8(2)3/h8-10H,6-7H2,1-5H3,(H,13,14)/t9-,10?/m0/s1.
What are the key properties of methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate?
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate has a molecular weight of 229.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate is sourced from PubChem (CID 170397026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).