(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid

C12H24N2O3 — CID 61174193

IUPAC(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCNC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)10(11(16)17)14-9(15)6-7-13-12(3,4)5/h8,10,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRLMRJOUFGPCDRE-JTQLQIEISA-N
MW244.33 g/mol
LogP0.99
Rot. Bonds6

About (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid

(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid (PubChem CID 61174193) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
PubChem CID61174193
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCNC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-8(2)10(11(16)17)14-9(15)6-7-13-12(3,4)5/h8,10,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyRLMRJOUFGPCDRE-JTQLQIEISA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(tert-butylamino)propanoylamino]-3-methylbutanamide
CID 106345043
2-[3-(tert-butylamino)propanoylamino]-3,3-dimethylbutanoic acid
CID 61161778
3-(tert-butylamino)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]propanamide
CID 79248825
(2R)-2-(4,4-dimethylpentanoylamino)-3-methylbutanoic acid
CID 119368120
(2R)-2-(3-acetamidopropanoylamino)-3-methylbutanoic acid
CID 79010789
(2R)-2-[3-(tert-butylamino)propanoylamino]-4-methylpentanoic acid
CID 78975548
(2S)-2-(3-hydroxypropanoylamino)-3-methylbutanoic acid
CID 87567267
2-[3-(tert-butylamino)propanoylamino]propanamide
CID 60850067
(2R)-3-methyl-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 92919705
2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 115729568
(2S)-2-(3-cyclopropylpropanoylamino)-3-methylbutanoic acid
CID 119360526
2-[(2-carboxyacetyl)amino]-3-methylbutanoic acid
CID 62232475

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid (CID 61174193) is (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCNC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid?
The InChIKey is RLMRJOUFGPCDRE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N2O3/c1-8(2)10(11(16)17)14-9(15)6-7-13-12(3,4)5/h8,10,13H,6-7H2,1-5H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid?
(2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(tert-butylamino)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 61174193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).