acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate

C12H23N3O6 — CID 6364618

IUPACacetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate
SMILESCC(=O)O.COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C10H19N3O4.C2H4O2/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4;1-2(3)4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15);1H3,(H,3,4)/t5-,6-,7-;/m0./s1
InChIKeyOIXCZCRTUYQFFJ-MKXDVQRUSA-N
MW305.33 g/mol
LogP-1.39
Rot. Bonds5

About acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate

acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate (PubChem CID 6364618) has the molecular formula C12H23N3O6 and a molecular weight of 305.33 g/mol. Its IUPAC name is acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Nameacetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate
PubChem CID6364618
Molecular FormulaC12H23N3O6
Molecular Weight305.33 g/mol
Exact Mass305.16
IUPAC Nameacetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate
SMILESCC(=O)O.COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C10H19N3O4.C2H4O2/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4;1-2(3)4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15);1H3,(H,3,4)/t5-,6-,7-;/m0./s1
InChIKeyOIXCZCRTUYQFFJ-MKXDVQRUSA-N
XLogP-1.39
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 5-1.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate (CID 6364618) is acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate is CC(=O)O.COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)N.
What is the InChIKey of acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is OIXCZCRTUYQFFJ-MKXDVQRUSA-N. The full InChI is InChI=1S/C10H19N3O4.C2H4O2/c1-5(11)8(14)12-6(2)9(15)13-7(3)10(16)17-4;1-2(3)4/h5-7H,11H2,1-4H3,(H,12,14)(H,13,15);1H3,(H,3,4)/t5-,6-,7-;/m0./s1.
What are the key properties of acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate?
acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 305.33 g/mol, XLogP of -1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;methyl (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 6364618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).