phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate

C22H26N2O5 — CID 70089794

IUPACphenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O5/c23-19(21(26)28-16-20(25)18-11-5-2-6-12-18)13-7-8-14-24-22(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,27)/t19-/m0/s1
InChIKeyJEXKINACIZNKOE-IBGZPJMESA-N
MW398.46 g/mol
LogP2.84
Rot. Bonds11

About phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate

phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 70089794) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namephenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID70089794
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namephenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
SMILESN[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H26N2O5/c23-19(21(26)28-16-20(25)18-11-5-2-6-12-18)13-7-8-14-24-22(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,27)/t19-/m0/s1
InChIKeyJEXKINACIZNKOE-IBGZPJMESA-N
XLogP2.84
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808145
benzyl (2R)-2-amino-5-(phenylmethoxycarbonylamino)pentanoate
CID 14808146
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
2-methylpropyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 154988305
2-trimethylsilylethyl 2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 20626808
benzyl N-[5-amino-6-(butylamino)-6-oxohexyl]carbamate
CID 156743341
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl (2R)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate;hydrochloride
CID 70414486

Frequently Asked Questions

What is the IUPAC name of phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate (CID 70089794) is phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate is N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is JEXKINACIZNKOE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O5/c23-19(21(26)28-16-20(25)18-11-5-2-6-12-18)13-7-8-14-24-22(27)29-15-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16,23H2,(H,24,27)/t19-/m0/s1.
What are the key properties of phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate?
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 398.46 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 70089794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).