tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

C18H28N2O4 — CID 11078219

IUPACtert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-16(21)15(11-7-8-12-19)20-17(22)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyWSJKYVHGUCIGPN-HNNXBMFYSA-N
MW336.43 g/mol
LogP2.75
Rot. Bonds8

About tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 11078219) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID11078219
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-16(21)15(11-7-8-12-19)20-17(22)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22)/t15-/m0/s1
InChIKeyWSJKYVHGUCIGPN-HNNXBMFYSA-N
XLogP2.75
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (CID 11078219) is tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is CC(C)(C)OC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is WSJKYVHGUCIGPN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-16(21)15(11-7-8-12-19)20-17(22)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 336.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 11078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).