(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid

C35H68N2O6 — CID 24861004

IUPAC(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid
SMILESCCCCCCCCCCCCOC(=O)CCC(N[C@@H](CCCCN)C(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C35H68N2O6/c1-3-5-7-9-11-13-15-17-19-23-29-42-33(38)27-26-32(37-31(34(39)40)25-21-22-28-36)35(41)43-30-24-20-18-16-14-12-10-8-6-4-2/h31-32,37H,3-30,36H2,1-2H3,(H,39,40)/t31-,32?/m0/s1
InChIKeyYIPZUWWOEKWWTI-CYZZXXEPSA-N
MW612.94 g/mol
LogP8.24
Rot. Bonds33

About (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid

(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid (PubChem CID 24861004) has the molecular formula C35H68N2O6 and a molecular weight of 612.94 g/mol. Its IUPAC name is (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid
PubChem CID24861004
Molecular FormulaC35H68N2O6
Molecular Weight612.94 g/mol
Exact Mass612.51
IUPAC Name(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid
SMILESCCCCCCCCCCCCOC(=O)CCC(N[C@@H](CCCCN)C(=O)O)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C35H68N2O6/c1-3-5-7-9-11-13-15-17-19-23-29-42-33(38)27-26-32(37-31(34(39)40)25-21-22-28-36)35(41)43-30-24-20-18-16-14-12-10-8-6-4-2/h31-32,37H,3-30,36H2,1-2H3,(H,39,40)/t31-,32?/m0/s1
InChIKeyYIPZUWWOEKWWTI-CYZZXXEPSA-N
XLogP8.24
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.94
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid with MolForge

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Related Compounds

(2S)-5-(diaminomethylideneamino)-2-[[1,5-dioxo-1,5-di(tetradecoxy)pentan-2-yl]amino]pentanoic acid
CID 24860941
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
ditetradecyl (2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanedioate
CID 15604625
(2S)-5-oxo-2-(tetradecanoylamino)-5-tetradecoxypentanoic acid
CID 174701510
(2S)-5-hexadecoxy-5-oxo-2-(tridecanoylamino)pentanoic acid
CID 174701519
(2S)-2-(dodecanoylamino)-5-hexadecoxy-5-oxopentanoic acid
CID 174688608
hexadecyl 6-amino-2-(hexadecanoylamino)hexanoate
CID 139584800
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
hexyl 6,11-diaminoundecanoate
CID 175415498
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid (CID 24861004) is (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid is CCCCCCCCCCCCOC(=O)CCC(N[C@@H](CCCCN)C(=O)O)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid?
The InChIKey is YIPZUWWOEKWWTI-CYZZXXEPSA-N. The full InChI is InChI=1S/C35H68N2O6/c1-3-5-7-9-11-13-15-17-19-23-29-42-33(38)27-26-32(37-31(34(39)40)25-21-22-28-36)35(41)43-30-24-20-18-16-14-12-10-8-6-4-2/h31-32,37H,3-30,36H2,1-2H3,(H,39,40)/t31-,32?/m0/s1.
What are the key properties of (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid?
(2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid has a molecular weight of 612.94 g/mol, XLogP of 8.24, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[(1,5-didodecoxy-1,5-dioxopentan-2-yl)amino]hexanoic acid is sourced from PubChem (CID 24861004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).