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

C13H26N2O3 — CID 61161091

IUPAC3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
SMILESCC(C)C[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)8-10(14)12(18)15(13(3,4)5)7-6-11(16)17/h9-10H,6-8,14H2,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyFXROHISBUDULTK-JTQLQIEISA-N
MW258.36 g/mol
LogP1.46
Rot. Bonds6

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

3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid (PubChem CID 61161091) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
PubChem CID61161091
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid
SMILESCC(C)C[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)8-10(14)12(18)15(13(3,4)5)7-6-11(16)17/h9-10H,6-8,14H2,1-5H3,(H,16,17)/t10-/m0/s1
InChIKeyFXROHISBUDULTK-JTQLQIEISA-N
XLogP1.46
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-aminobutanoyl(tert-butyl)amino]propanoic acid
CID 61159547
3-[[(2S)-2-amino-3-methylbutanoyl]-tert-butylamino]propanoic acid
CID 61161092
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]-tert-butylamino]propanoic acid
CID 61161090
3-[(2-amino-3-phenylpropanoyl)-tert-butylamino]propanoic acid
CID 61161087
3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
CID 60825146
3-[tert-butyl(3,4,4-trimethylpentanoyl)amino]propanoic acid
CID 63832684
2-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]-2-methylpropanoic acid
CID 62818134
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 62049630
2-[(2-amino-4-methylpentanoyl)-(2-aminopropanoyl)amino]acetic acid
CID 175582504
3-[tert-butyl-[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]propanoic acid
CID 113426183
2-amino-N,4-dimethylpentanehydrazide
CID 116848873
2-amino-4-methylpentanoic acid;butanoic acid
CID 175118720

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid (CID 61161091) is 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid is CC(C)C[C@H](N)C(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid?
The InChIKey is FXROHISBUDULTK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)8-10(14)12(18)15(13(3,4)5)7-6-11(16)17/h9-10H,6-8,14H2,1-5H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid?
3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-4-methylpentanoyl]-tert-butylamino]propanoic acid is sourced from PubChem (CID 61161091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).