naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

C24H26N2O4 — CID 22815045

IUPACnaphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C24H26N2O4/c25-16-7-6-14-21(26-24(28)29-17-18-9-2-1-3-10-18)23(27)30-22-15-8-12-19-11-4-5-13-20(19)22/h1-5,8-13,15,21H,6-7,14,16-17,25H2,(H,26,28)/t21-/m0/s1
InChIKeyVOTPDBZOJJLBOT-NRFANRHFSA-N
MW406.48 g/mol
LogP4.17
Rot. Bonds9

About naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 22815045) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namenaphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID22815045
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namenaphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc2ccccc12
InChIInChI=1S/C24H26N2O4/c25-16-7-6-14-21(26-24(28)29-17-18-9-2-1-3-10-18)23(27)30-22-15-8-12-19-11-4-5-13-20(19)22/h1-5,8-13,15,21H,6-7,14,16-17,25H2,(H,26,28)/t21-/m0/s1
InChIKeyVOTPDBZOJJLBOT-NRFANRHFSA-N
XLogP4.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (CID 22815045) is naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is VOTPDBZOJJLBOT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26N2O4/c25-16-7-6-14-21(26-24(28)29-17-18-9-2-1-3-10-18)23(27)30-22-15-8-12-19-11-4-5-13-20(19)22/h1-5,8-13,15,21H,6-7,14,16-17,25H2,(H,26,28)/t21-/m0/s1.
What are the key properties of naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 406.48 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 22815045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).