(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid

C12H22N4O4 — CID 71583251

IUPAC(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](CCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H22N4O4/c1-12(2,3)20-11(19)14-8-9(10(17)18)6-4-5-7-15-16-13/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyNJZYYRRCDWWOSA-SECBINFHSA-N
MW286.33 g/mol
LogP2.69
Rot. Bonds8

About (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid

(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (PubChem CID 71583251) has the molecular formula C12H22N4O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
PubChem CID71583251
Molecular FormulaC12H22N4O4
Molecular Weight286.33 g/mol
Exact Mass286.16
IUPAC Name(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC[C@@H](CCCCN=[N+]=[N-])C(=O)O
InChIInChI=1S/C12H22N4O4/c1-12(2,3)20-11(19)14-8-9(10(17)18)6-4-5-7-15-16-13/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyNJZYYRRCDWWOSA-SECBINFHSA-N
XLogP2.69
TPSA124.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 102076905
tert-butyl N-(9-azidononyl)carbamate
CID 138393789
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid
CID 174463288
tert-butyl N-[(5R)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 168911676
tert-butyl N-[(5S)-5-amino-6-(3-azidopropylamino)-6-oxohexyl]carbamate
CID 170607029
(2S)-2-(5-azidopentanoylamino)-6-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecanoylamino]hexanoic acid
CID 118615065
tert-butyl N-(3-azido-2-hydroxypropyl)carbamate
CID 58981724
4-azido-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 18423821
tert-butyl N-[(2S)-1-(3-azidopropylamino)-6-(dimethylamino)-1-oxohexan-2-yl]carbamate
CID 175903925
(2S)-2-[(2-azidoacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 101413014
tert-butyl N-(5-azido-3-methoxypentyl)carbamate
CID 178200963
tert-butyl N-(5-azidopentan-2-yl)-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 10691494

Frequently Asked Questions

What is the IUPAC name of (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The IUPAC name of (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid (CID 71583251) is (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid.
What is the SMILES notation for (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The canonical SMILES for (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is CC(C)(C)OC(=O)NC[C@@H](CCCCN=[N+]=[N-])C(=O)O.
What is the InChIKey of (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
The InChIKey is NJZYYRRCDWWOSA-SECBINFHSA-N. The full InChI is InChI=1S/C12H22N4O4/c1-12(2,3)20-11(19)14-8-9(10(17)18)6-4-5-7-15-16-13/h9H,4-8H2,1-3H3,(H,14,19)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid?
(2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-azido-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid is sourced from PubChem (CID 71583251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).