bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate

C15H28N2O5 — CID 146563175

IUPACbis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate
SMILESCC(C)COC(=O)C[C@H](NC(=O)[C@@H](C)N)C(=O)OCC(C)C
InChIInChI=1S/C15H28N2O5/c1-9(2)7-21-13(18)6-12(17-14(19)11(5)16)15(20)22-8-10(3)4/h9-12H,6-8,16H2,1-5H3,(H,17,19)/t11-,12+/m1/s1
InChIKeyNIHBYSOHEUHRKY-NEPJUHHUSA-N
MW316.40 g/mol
LogP0.61
Rot. Bonds9

About bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate

bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate (PubChem CID 146563175) has the molecular formula C15H28N2O5 and a molecular weight of 316.40 g/mol. Its IUPAC name is bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate
PubChem CID146563175
Molecular FormulaC15H28N2O5
Molecular Weight316.40 g/mol
Exact Mass316.20
IUPAC Namebis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate
SMILESCC(C)COC(=O)C[C@H](NC(=O)[C@@H](C)N)C(=O)OCC(C)C
InChIInChI=1S/C15H28N2O5/c1-9(2)7-21-13(18)6-12(17-14(19)11(5)16)15(20)22-8-10(3)4/h9-12H,6-8,16H2,1-5H3,(H,17,19)/t11-,12+/m1/s1
InChIKeyNIHBYSOHEUHRKY-NEPJUHHUSA-N
XLogP0.61
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate?
The IUPAC name of bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate (CID 146563175) is bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate.
What is the SMILES notation for bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate?
The canonical SMILES for bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate is CC(C)COC(=O)C[C@H](NC(=O)[C@@H](C)N)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate?
The InChIKey is NIHBYSOHEUHRKY-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H28N2O5/c1-9(2)7-21-13(18)6-12(17-14(19)11(5)16)15(20)22-8-10(3)4/h9-12H,6-8,16H2,1-5H3,(H,17,19)/t11-,12+/m1/s1.
What are the key properties of bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate?
bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate has a molecular weight of 316.40 g/mol, XLogP of 0.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (2S)-2-[[(2R)-2-aminopropanoyl]amino]butanedioate is sourced from PubChem (CID 146563175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).