ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C13H24N4O4 — CID 86638107

IUPACethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)[C@H](C)CN=[N+]=[N-]
InChIInChI=1S/C13H24N4O4/c1-6-20-11(18)7-8-17(10(2)9-15-16-14)12(19)21-13(3,4)5/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyICLVLKSNUFLRBE-SNVBAGLBSA-N
MW300.36 g/mol
LogP2.88
Rot. Bonds7

About ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 86638107) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID86638107
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Nameethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCOC(=O)CCN(C(=O)OC(C)(C)C)[C@H](C)CN=[N+]=[N-]
InChIInChI=1S/C13H24N4O4/c1-6-20-11(18)7-8-17(10(2)9-15-16-14)12(19)21-13(3,4)5/h10H,6-9H2,1-5H3/t10-/m1/s1
InChIKeyICLVLKSNUFLRBE-SNVBAGLBSA-N
XLogP2.88
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl 3-[2-hydroxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91296592
tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 174810655
tert-butyl N-[(2S)-1-azido-3-methylbutan-2-yl]-N-prop-2-ynylcarbamate
CID 134858146
ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
CID 15696583
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
tert-butyl N-(5-azidopentan-2-yl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10691494
4-[(2-ethoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 175466863
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-oxoethyl)amino]propanoate
CID 130281670
ethyl 3-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 22397343
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 86638107) is ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCOC(=O)CCN(C(=O)OC(C)(C)C)[C@H](C)CN=[N+]=[N-].
What is the InChIKey of ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is ICLVLKSNUFLRBE-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24N4O4/c1-6-20-11(18)7-8-17(10(2)9-15-16-14)12(19)21-13(3,4)5/h10H,6-9H2,1-5H3/t10-/m1/s1.
What are the key properties of ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 300.36 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2R)-1-azidopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 86638107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).