octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride

C26H52ClN3O4 — CID 10413852

IUPACoctadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N.Cl
InChIInChI=1S/C26H51N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-26(32)23(19-20-24(28)30)29-25(31)22(2)27;/h22-23H,3-21,27H2,1-2H3,(H2,28,30)(H,29,31);1H/t22-,23+;/m1./s1
InChIKeyPCGLBYUKPBPFDK-RFPXDPOKSA-N
MW506.17 g/mol
LogP5.31
Rot. Bonds23

About octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride

octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride (PubChem CID 10413852) has the molecular formula C26H52ClN3O4 and a molecular weight of 506.17 g/mol. Its IUPAC name is octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride.

Molecular Properties

Compound Nameoctadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride
PubChem CID10413852
Molecular FormulaC26H52ClN3O4
Molecular Weight506.17 g/mol
Exact Mass505.36
IUPAC Nameoctadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N.Cl
InChIInChI=1S/C26H51N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-26(32)23(19-20-24(28)30)29-25(31)22(2)27;/h22-23H,3-21,27H2,1-2H3,(H2,28,30)(H,29,31);1H/t22-,23+;/m1./s1
InChIKeyPCGLBYUKPBPFDK-RFPXDPOKSA-N
XLogP5.31
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.17
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 25264840
butyl (2S)-5-amino-2-(dodecanoylamino)-5-oxopentanoate
CID 174830335
[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl] 5-amino-2-(2-aminopropanoylamino)-5-oxopentanoate
CID 174966771
butyl (2S)-2-acetamido-5-amino-5-oxopentanoate
CID 87112698
dodecyl (2R)-2-aminopropanoate;hydrochloride
CID 156902416
ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 15604625
5-amino-2-(2-methyldodecanoylamino)-5-oxopentanoic acid
CID 90241102
(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoic acid;ethane
CID 178159244
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
(4S)-5-dodecoxy-5-oxo-4-(tetradecanoylamino)pentanoic acid
CID 141331847

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride?
The IUPAC name of octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride (CID 10413852) is octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride.
What is the SMILES notation for octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride?
The canonical SMILES for octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](C)N.Cl.
What is the InChIKey of octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride?
The InChIKey is PCGLBYUKPBPFDK-RFPXDPOKSA-N. The full InChI is InChI=1S/C26H51N3O4.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-26(32)23(19-20-24(28)30)29-25(31)22(2)27;/h22-23H,3-21,27H2,1-2H3,(H2,28,30)(H,29,31);1H/t22-,23+;/m1./s1.
What are the key properties of octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride?
octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride has a molecular weight of 506.17 g/mol, XLogP of 5.31, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-5-amino-2-[[(2R)-2-aminopropanoyl]amino]-5-oxopentanoate;hydrochloride is sourced from PubChem (CID 10413852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).