bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate

C14H26N2O5 — CID 155259535

IUPACbis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate
SMILESCC(C)COC(=O)C[C@H](NC(=O)CN)C(=O)OCC(C)C
InChIInChI=1S/C14H26N2O5/c1-9(2)7-20-13(18)5-11(16-12(17)6-15)14(19)21-8-10(3)4/h9-11H,5-8,15H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyPSCXFZMYMSDKBR-NSHDSACASA-N
MW302.37 g/mol
LogP0.22
Rot. Bonds9

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

bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate (PubChem CID 155259535) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate
PubChem CID155259535
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Namebis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate
SMILESCC(C)COC(=O)C[C@H](NC(=O)CN)C(=O)OCC(C)C
InChIInChI=1S/C14H26N2O5/c1-9(2)7-20-13(18)5-11(16-12(17)6-15)14(19)21-8-10(3)4/h9-11H,5-8,15H2,1-4H3,(H,16,17)/t11-/m0/s1
InChIKeyPSCXFZMYMSDKBR-NSHDSACASA-N
XLogP0.22
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.22
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-[(2-aminoacetyl)amino]butanedioate?
The IUPAC name of bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate (CID 155259535) is bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate.
What is the SMILES notation for bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate?
The canonical SMILES for bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate is CC(C)COC(=O)C[C@H](NC(=O)CN)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate?
The InChIKey is PSCXFZMYMSDKBR-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O5/c1-9(2)7-20-13(18)5-11(16-12(17)6-15)14(19)21-8-10(3)4/h9-11H,5-8,15H2,1-4H3,(H,16,17)/t11-/m0/s1.
What are the key properties of bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate?
bis(2-methylpropyl) (2S)-2-[(2-aminoacetyl)amino]butanedioate has a molecular weight of 302.37 g/mol, XLogP of 0.22, 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-[(2-aminoacetyl)amino]butanedioate is sourced from PubChem (CID 155259535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).