methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride

C15H23ClN2O4 — CID 11977230

IUPACmethyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(9-5-6-10-16)17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyJRPJBBBQIKFKEB-ZOWNYOTGSA-N
MW330.81 g/mol
LogP2.01
Rot. Bonds8

About methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride

methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride (PubChem CID 11977230) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
PubChem CID11977230
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Namemethyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(9-5-6-10-16)17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1
InChIKeyJRPJBBBQIKFKEB-ZOWNYOTGSA-N
XLogP2.01
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.01
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 methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride (CID 11977230) is methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride is COC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The InChIKey is JRPJBBBQIKFKEB-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H22N2O4.ClH/c1-20-14(18)13(9-5-6-10-16)17-15(19)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H/t13-;/m0./s1.
What are the key properties of methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride has a molecular weight of 330.81 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride is sourced from PubChem (CID 11977230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).