3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid

C12H24N2O3 — CID 61161092

IUPAC3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
SMILESCC(C)[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-8(2)10(13)11(17)14(12(3,4)5)7-6-9(15)16/h8,10H,6-7,13H2,1-5H3,(H,15,16)/t10-/m0/s1
InChIKeyPNSJIYDYNOFTRW-JTQLQIEISA-N
MW244.33 g/mol
LogP1.07
Rot. Bonds5

About 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid

3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid (PubChem CID 61161092) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
PubChem CID61161092
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
SMILESCC(C)[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-8(2)10(13)11(17)14(12(3,4)5)7-6-9(15)16/h8,10H,6-7,13H2,1-5H3,(H,15,16)/t10-/m0/s1
InChIKeyPNSJIYDYNOFTRW-JTQLQIEISA-N
XLogP1.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
CID 61161091
3-[2-aminobutanoyl(tert-butyl)amino]propanoic acid
CID 61159547
3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
CID 60825146
3-[tert-butyl(3,4,4-trimethylpentanoyl)amino]propanoic acid
CID 63832684
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid
CID 61161090
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183
[(3S)-3-aminobutyl]-tert-butylcarbamic acid
CID 97170377
3-[(1-aminocyclopropanecarbonyl)-tert-butylamino]propanoic acid
CID 65464697
2-amino-3-methylbutanoic acid;butanedioic acid
CID 87123130
3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
CID 61186565
3-[tert-butyl-(2-carbamoylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61200021

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid (CID 61161092) is 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid is CC(C)[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid?
The InChIKey is PNSJIYDYNOFTRW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)10(13)11(17)14(12(3,4)5)7-6-9(15)16/h8,10H,6-7,13H2,1-5H3,(H,15,16)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid?
3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid is sourced from PubChem (CID 61161092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).