methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C16H28N4O4 — CID 18631418

IUPACmethyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O4/c1-16(2,3)24-15(22)18-12(10-11-8-6-5-7-9-11)13(19-20-17)14(21)23-4/h11-13H,5-10H2,1-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeySBCICDZSVGHGHY-STQMWFEESA-N
MW340.42 g/mol
LogP3.70
Rot. Bonds6

About methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 18631418) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID18631418
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Namemethyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](N=[N+]=[N-])[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O4/c1-16(2,3)24-15(22)18-12(10-11-8-6-5-7-9-11)13(19-20-17)14(21)23-4/h11-13H,5-10H2,1-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeySBCICDZSVGHGHY-STQMWFEESA-N
XLogP3.70
TPSA113.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
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'}

Analyze methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
methyl (2S,3S)-3-amino-2-azido-4-cyclohexylbutanoate;hydrochloride
CID 18631415
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[(2R)-1-cyclohexylbutan-2-yl]carbamate
CID 70327629
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
propan-2-yl (2R,3S)-2-acetyloxy-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 15712428
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 18631418) is methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](N=[N+]=[N-])[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is SBCICDZSVGHGHY-STQMWFEESA-N. The full InChI is InChI=1S/C16H28N4O4/c1-16(2,3)24-15(22)18-12(10-11-8-6-5-7-9-11)13(19-20-17)14(21)23-4/h11-13H,5-10H2,1-4H3,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 340.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-azido-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 18631418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).