3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid

C12H24N2O3S — CID 61161090

IUPAC3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid
SMILESCSCC[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-12(2,3)14(7-5-10(15)16)11(17)9(13)6-8-18-4/h9H,5-8,13H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyMPHBEZCDRUROKP-VIFPVBQESA-N
MW276.40 g/mol
LogP1.17
Rot. Bonds7

About 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid

3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid (PubChem CID 61161090) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid
PubChem CID61161090
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid
SMILESCSCC[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3S/c1-12(2,3)14(7-5-10(15)16)11(17)9(13)6-8-18-4/h9H,5-8,13H2,1-4H3,(H,15,16)/t9-/m0/s1
InChIKeyMPHBEZCDRUROKP-VIFPVBQESA-N
XLogP1.17
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-aminobutanoyl(tert-butyl)amino]propanoic acid
CID 61159547
3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
CID 61161091
3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
CID 61161092
(2R)-2-amino-4-methylsulfanyl-N,N-dipropylbutanamide
CID 104906715
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]butanoic acid
CID 104907974
(2R)-2-amino-N-methyl-N-(2-methylbutan-2-yl)-4-methylsulfanylbutanamide
CID 104908509
(2S)-2-amino-N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-4-methylsulfanylbutanamide
CID 104863936
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid (CID 61161090) is 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid is CSCC[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid?
The InChIKey is MPHBEZCDRUROKP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-12(2,3)14(7-5-10(15)16)11(17)9(13)6-8-18-4/h9H,5-8,13H2,1-4H3,(H,15,16)/t9-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid?
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid is sourced from PubChem (CID 61161090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).