3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid

C12H22N2O3 — CID 61161442

IUPAC3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-3-8(2)11(13)12(17)14(9-4-5-9)7-6-10(15)16/h8-9,11H,3-7,13H2,1-2H3,(H,15,16)/t8-,11-/m0/s1
InChIKeyGCNGBNBTKQKFIR-KWQFWETISA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds7

About 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid

3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid (PubChem CID 61161442) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid
PubChem CID61161442
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C12H22N2O3/c1-3-8(2)11(13)12(17)14(9-4-5-9)7-6-10(15)16/h8-9,11H,3-7,13H2,1-2H3,(H,15,16)/t8-,11-/m0/s1
InChIKeyGCNGBNBTKQKFIR-KWQFWETISA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-amino-N-(2-cyanoethyl)-N-cyclopropyl-3-methylpentanamide
CID 61157435
3-[[(2S)-2-amino-3-methylpentanoyl]-ethylamino]propanoic acid
CID 62329160
2-amino-N-(cyclohexylmethyl)-N-cyclopropyl-3-methylpentanamide
CID 54873047
(2S)-2-amino-N-(cyclohexylmethyl)-N-cyclopropyl-3-methylpentanamide
CID 61174275
(2R)-2-amino-N-cyclopropyl-3-methyl-N-propylbutanamide
CID 79011597
(2S)-2-amino-N-cyclopropyl-N-[(4-ethylphenyl)methyl]-3-methylpentanamide
CID 61173219
3-[cyclooctyl(2-methylpropanoyl)amino]propanoic acid
CID 82323613
(2S,3S)-2-amino-N-[(4-chlorophenyl)methyl]-N-cyclopropyl-3-methylpentanamide
CID 61163913
3-[acetyl(cyclopropyl)amino]propanoic acid
CID 60843836
2-amino-N-butyl-N-cyclopropyl-3-methylbutanamide
CID 60944592
3-[cyclopropyl(1-methoxybutan-2-yl)amino]propanoic acid
CID 65054827
3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid
CID 60844190

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid (CID 61161442) is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid is CC[C@H](C)[C@H](N)C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid?
The InChIKey is GCNGBNBTKQKFIR-KWQFWETISA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-8(2)11(13)12(17)14(9-4-5-9)7-6-10(15)16/h8-9,11H,3-7,13H2,1-2H3,(H,15,16)/t8-,11-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid?
3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 61161442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).