methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate

C17H30N4O6 — CID 52948629

IUPACmethyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C17H30N4O6/c1-10(19-13(4)23)15(24)21-14(8-6-7-9-18-12(3)22)16(25)20-11(2)17(26)27-5/h10-11,14H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,25)(H,21,24)/t10-,11-,14-/m0/s1
InChIKeyDOQANDBFHMGJND-MJVIPROJSA-N
MW386.45 g/mol
LogP-1.02
Rot. Bonds11

About methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate (PubChem CID 52948629) has the molecular formula C17H30N4O6 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate
PubChem CID52948629
Molecular FormulaC17H30N4O6
Molecular Weight386.45 g/mol
Exact Mass386.22
IUPAC Namemethyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C17H30N4O6/c1-10(19-13(4)23)15(24)21-14(8-6-7-9-18-12(3)22)16(25)20-11(2)17(26)27-5/h10-11,14H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,25)(H,21,24)/t10-,11-,14-/m0/s1
InChIKeyDOQANDBFHMGJND-MJVIPROJSA-N
XLogP-1.02
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]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 methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate (CID 52948629) is methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate?
The InChIKey is DOQANDBFHMGJND-MJVIPROJSA-N. The full InChI is InChI=1S/C17H30N4O6/c1-10(19-13(4)23)15(24)21-14(8-6-7-9-18-12(3)22)16(25)20-11(2)17(26)27-5/h10-11,14H,6-9H2,1-5H3,(H,18,22)(H,19,23)(H,20,25)(H,21,24)/t10-,11-,14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate has a molecular weight of 386.45 g/mol, XLogP of -1.02, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoyl]amino]propanoate is sourced from PubChem (CID 52948629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).