phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C22H34N2O6 — CID 141148875

IUPACphenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)Oc1ccccc1
InChIInChI=1S/C22H34N2O6/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)17(14-10-11-15-23)18(25)28-16-12-8-7-9-13-16/h7-9,12-13,17H,10-11,14-15,23H2,1-6H3/t17-/m0/s1
InChIKeyXNBRCZNYTLKELB-KRWDZBQOSA-N
MW422.52 g/mol
LogP4.26
Rot. Bonds7

About phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 141148875) has the molecular formula C22H34N2O6 and a molecular weight of 422.52 g/mol. Its IUPAC name is phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Namephenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID141148875
Molecular FormulaC22H34N2O6
Molecular Weight422.52 g/mol
Exact Mass422.24
IUPAC Namephenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)Oc1ccccc1
InChIInChI=1S/C22H34N2O6/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)17(14-10-11-15-23)18(25)28-16-12-8-7-9-13-16/h7-9,12-13,17H,10-11,14-15,23H2,1-6H3/t17-/m0/s1
InChIKeyXNBRCZNYTLKELB-KRWDZBQOSA-N
XLogP4.26
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 141148875) is phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H](CCCCN)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is XNBRCZNYTLKELB-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H34N2O6/c1-21(2,3)29-19(26)24(20(27)30-22(4,5)6)17(14-10-11-15-23)18(25)28-16-12-8-7-9-13-16/h7-9,12-13,17H,10-11,14-15,23H2,1-6H3/t17-/m0/s1.
What are the key properties of phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 422.52 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 141148875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).