methyl 3-azido-2-(butan-2-ylamino)propanoate

C8H16N4O2 — CID 66427531

IUPACmethyl 3-azido-2-(butan-2-ylamino)propanoate
SMILESCCC(C)NC(CN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H16N4O2/c1-4-6(2)11-7(5-10-12-9)8(13)14-3/h6-7,11H,4-5H2,1-3H3
InChIKeyGTVKDGMSHNZLLQ-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.23
Rot. Bonds6

About methyl 3-azido-2-(butan-2-ylamino)propanoate

methyl 3-azido-2-(butan-2-ylamino)propanoate (PubChem CID 66427531) has the molecular formula C8H16N4O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl 3-azido-2-(butan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-azido-2-(butan-2-ylamino)propanoate
PubChem CID66427531
Molecular FormulaC8H16N4O2
Molecular Weight200.24 g/mol
Exact Mass200.13
IUPAC Namemethyl 3-azido-2-(butan-2-ylamino)propanoate
SMILESCCC(C)NC(CN=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H16N4O2/c1-4-6(2)11-7(5-10-12-9)8(13)14-3/h6-7,11H,4-5H2,1-3H3
InChIKeyGTVKDGMSHNZLLQ-UHFFFAOYSA-N
XLogP1.23
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 3-azido-2-(butan-2-ylamino)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

(2R)-3-azido-2-methylpropanoic acid
CID 13116883
methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate
CID 75040874
methyl (2S,3S)-2-azido-3-methylpentanoate
CID 57194503
methyl (2S)-2-azido-3-methylpentanoate
CID 102453240
methyl 2-(butan-2-ylamino)octanoate
CID 61024003
methyl 3-azido-2-(4-fluoroanilino)propanoate
CID 66426879
1-azido-3-methylpentan-2-ol
CID 116691796
methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
CID 103089363
methyl 2-(4-methylhexan-2-ylamino)butanoate
CID 115353461
ethyl 3-azido-2-(2,2,2-trifluoroethylamino)propanoate
CID 66427319
4-O-[[4-[[3-(butan-2-ylamino)-4-methoxy-4-oxobutanoyl]oxymethyl]cyclohexyl]methyl] 1-O-methyl 2-(butan-2-ylamino)butanedioate
CID 58785273
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614

Frequently Asked Questions

What is the IUPAC name of methyl 3-azido-2-(butan-2-ylamino)propanoate?
The IUPAC name of methyl 3-azido-2-(butan-2-ylamino)propanoate (CID 66427531) is methyl 3-azido-2-(butan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-azido-2-(butan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-azido-2-(butan-2-ylamino)propanoate is CCC(C)NC(CN=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 3-azido-2-(butan-2-ylamino)propanoate?
The InChIKey is GTVKDGMSHNZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O2/c1-4-6(2)11-7(5-10-12-9)8(13)14-3/h6-7,11H,4-5H2,1-3H3.
What are the key properties of methyl 3-azido-2-(butan-2-ylamino)propanoate?
methyl 3-azido-2-(butan-2-ylamino)propanoate has a molecular weight of 200.24 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-azido-2-(butan-2-ylamino)propanoate is sourced from PubChem (CID 66427531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).