methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate

C11H17N3O4 — CID 154717709

IUPACmethyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)C#N
InChIInChI=1S/C11H17N3O4/c1-7(9(16)18-4)14-8(15)5-13-10(17)11(2,3)6-12/h7H,5H2,1-4H3,(H,13,17)(H,14,15)/t7-/m0/s1
InChIKeyQZRPDCBRXZRBLL-ZETCQYMHSA-N
MW255.27 g/mol
LogP-0.67
Rot. Bonds5

About methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate

methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate (PubChem CID 154717709) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate
PubChem CID154717709
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Namemethyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)C#N
InChIInChI=1S/C11H17N3O4/c1-7(9(16)18-4)14-8(15)5-13-10(17)11(2,3)6-12/h7H,5H2,1-4H3,(H,13,17)(H,14,15)/t7-/m0/s1
InChIKeyQZRPDCBRXZRBLL-ZETCQYMHSA-N
XLogP-0.67
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]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

Related Compounds

methyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]propanoate
CID 23278807
methyl 2-[(2-acetamidoacetyl)amino]propanoate
CID 3128467
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
methyl (2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]propanoate
CID 134741415
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637
methyl 2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]propanoate
CID 82961827
N-[2-(carbamoylamino)ethyl]-2-cyano-2-methylpropanamide
CID 78993885
2-cyano-N-(2,3-dimethylbutyl)-2-methylpropanamide
CID 64598100
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
2-cyano-N-(3-hydroxy-2-methylpropyl)-2-methylpropanamide
CID 65036481
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoate
CID 61265011

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate (CID 154717709) is methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CNC(=O)C(C)(C)C#N.
What is the InChIKey of methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate?
The InChIKey is QZRPDCBRXZRBLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(9(16)18-4)14-8(15)5-13-10(17)11(2,3)6-12/h7H,5H2,1-4H3,(H,13,17)(H,14,15)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate?
methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate has a molecular weight of 255.27 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(2-cyano-2-methylpropanoyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 154717709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).