phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride

C31H54ClN3O4 — CID 174316649

IUPACphenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CN)[C@H](CCC(N)=O)C(=O)Oc1ccccc1.Cl
InChIInChI=1S/C31H53N3O4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-34(30(36)26-32)28(23-24-29(33)35)31(37)38-27-21-18-17-19-22-27;/h17-19,21-22,28H,2-16,20,23-26,32H2,1H3,(H2,33,35);1H/t28-;/m1./s1
InChIKeyTWTFYJZKADCRRS-LNLSOMNWSA-N
MW568.24 g/mol
LogP6.70
Rot. Bonds24

About phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride

phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride (PubChem CID 174316649) has the molecular formula C31H54ClN3O4 and a molecular weight of 568.24 g/mol. Its IUPAC name is phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Namephenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride
PubChem CID174316649
Molecular FormulaC31H54ClN3O4
Molecular Weight568.24 g/mol
Exact Mass567.38
IUPAC Namephenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)CN)[C@H](CCC(N)=O)C(=O)Oc1ccccc1.Cl
InChIInChI=1S/C31H53N3O4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-34(30(36)26-32)28(23-24-29(33)35)31(37)38-27-21-18-17-19-22-27;/h17-19,21-22,28H,2-16,20,23-26,32H2,1H3,(H2,33,35);1H/t28-;/m1./s1
InChIKeyTWTFYJZKADCRRS-LNLSOMNWSA-N
XLogP6.70
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.24
LogP ≤ 56.70
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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Related Compounds

phenyl 2-ethyloctanoate
CID 54211656
phenyl N-(2-aminoethyl)-N-(1-amino-3-oxohenicosyl)carbamate
CID 174415618
5-amino-2-[hydroxy(nonadecyl)amino]-5-oxopentanoic acid
CID 134249161
(2S)-5-amino-2-[butyl(dodecyl)amino]-5-oxopentanoic acid
CID 150171158
CID 175857713
CID 175857713
phenyl 2-hexadecyl-3,4-dioxoicosanoate
CID 139647453
phenyl 2-ethoxyhexanoate
CID 174752076
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818

Frequently Asked Questions

What is the IUPAC name of phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride?
The IUPAC name of phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride (CID 174316649) is phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride is CCCCCCCCCCCCCCCCCCN(C(=O)CN)[C@H](CCC(N)=O)C(=O)Oc1ccccc1.Cl.
What is the InChIKey of phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride?
The InChIKey is TWTFYJZKADCRRS-LNLSOMNWSA-N. The full InChI is InChI=1S/C31H53N3O4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-34(30(36)26-32)28(23-24-29(33)35)31(37)38-27-21-18-17-19-22-27;/h17-19,21-22,28H,2-16,20,23-26,32H2,1H3,(H2,33,35);1H/t28-;/m1./s1.
What are the key properties of phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride?
phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride has a molecular weight of 568.24 g/mol, XLogP of 6.70, 24 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R)-5-amino-2-[(2-aminoacetyl)-octadecylamino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 174316649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).