2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate

C9H17N3O4 — CID 7004846

IUPAC2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate
SMILESCC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyPIFJAFRUVWZRKR-QMMMGPOBSA-N
MW231.25 g/mol
LogP-3.76
Rot. Bonds6

About 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate

2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate (PubChem CID 7004846) has the molecular formula C9H17N3O4 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Name2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate
PubChem CID7004846
Molecular FormulaC9H17N3O4
Molecular Weight231.25 g/mol
Exact Mass231.12
IUPAC Name2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate
SMILESCC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-]
InChIInChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1
InChIKeyPIFJAFRUVWZRKR-QMMMGPOBSA-N
XLogP-3.76
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 5-3.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate?
The IUPAC name of 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate (CID 7004846) is 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate.
What is the SMILES notation for 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate?
The canonical SMILES for 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate is CC(C)[C@H]([NH3+])C(=O)NCC(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate?
The InChIKey is PIFJAFRUVWZRKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17N3O4/c1-5(2)8(10)9(16)12-3-6(13)11-4-7(14)15/h5,8H,3-4,10H2,1-2H3,(H,11,13)(H,12,16)(H,14,15)/t8-/m0/s1.
What are the key properties of 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate?
2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate has a molecular weight of 231.25 g/mol, XLogP of -3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 7004846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).