methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride

C17H26ClN3O5 — CID 6602836

IUPACmethyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CN.Cl
InChIInChI=1S/C17H25N3O5.ClH/c1-24-16(22)14(20-15(21)11-18)9-5-6-10-19-17(23)25-12-13-7-3-2-4-8-13;/h2-4,7-8,14H,5-6,9-12,18H2,1H3,(H,19,23)(H,20,21);1H
InChIKeyAWHJURCAYQYAEC-UHFFFAOYSA-N
MW387.86 g/mol
LogP1.12
Rot. Bonds10

About methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride

methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride (PubChem CID 6602836) has the molecular formula C17H26ClN3O5 and a molecular weight of 387.86 g/mol. Its IUPAC name is methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
PubChem CID6602836
Molecular FormulaC17H26ClN3O5
Molecular Weight387.86 g/mol
Exact Mass387.16
IUPAC Namemethyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCOC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CN.Cl
InChIInChI=1S/C17H25N3O5.ClH/c1-24-16(22)14(20-15(21)11-18)9-5-6-10-19-17(23)25-12-13-7-3-2-4-8-13;/h2-4,7-8,14H,5-6,9-12,18H2,1H3,(H,19,23)(H,20,21);1H
InChIKeyAWHJURCAYQYAEC-UHFFFAOYSA-N
XLogP1.12
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The IUPAC name of methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride (CID 6602836) is methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride.
What is the SMILES notation for methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The canonical SMILES for methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride is COC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)CN.Cl.
What is the InChIKey of methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The InChIKey is AWHJURCAYQYAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5.ClH/c1-24-16(22)14(20-15(21)11-18)9-5-6-10-19-17(23)25-12-13-7-3-2-4-8-13;/h2-4,7-8,14H,5-6,9-12,18H2,1H3,(H,19,23)(H,20,21);1H.
What are the key properties of methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride has a molecular weight of 387.86 g/mol, XLogP of 1.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-aminoacetyl)amino]-6-(phenylmethoxycarbonylamino)hexanoate;hydrochloride is sourced from PubChem (CID 6602836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).