butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate

C34H61N3O4 — CID 139763973

IUPACbutyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCC)[C@@H](Cc1cnc[nH]1)C(=O)OCCCC
InChIInChI=1S/C34H61N3O4/c1-4-7-10-12-14-16-18-20-22-24-32(38)37(33(39)25-23-21-19-17-15-13-11-8-5-2)31(27-30-28-35-29-36-30)34(40)41-26-9-6-3/h28-29,31H,4-27H2,1-3H3,(H,35,36)/t31-/m0/s1
InChIKeyIDLWJWWZBJFBLU-HKBQPEDESA-N
MW575.88 g/mol
LogP8.86
Rot. Bonds27

About butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate

butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 139763973) has the molecular formula C34H61N3O4 and a molecular weight of 575.88 g/mol. Its IUPAC name is butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID139763973
Molecular FormulaC34H61N3O4
Molecular Weight575.88 g/mol
Exact Mass575.47
IUPAC Namebutyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCC)[C@@H](Cc1cnc[nH]1)C(=O)OCCCC
InChIInChI=1S/C34H61N3O4/c1-4-7-10-12-14-16-18-20-22-24-32(38)37(33(39)25-23-21-19-17-15-13-11-8-5-2)31(27-30-28-35-29-36-30)34(40)41-26-9-6-3/h28-29,31H,4-27H2,1-3H3,(H,35,36)/t31-/m0/s1
InChIKeyIDLWJWWZBJFBLU-HKBQPEDESA-N
XLogP8.86
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.88
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
propyl (2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 139763965
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
ethyl (2S)-2-(docosanoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 141343752
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
2-[docosyl(pentyl)amino]-3-hydroxypropanoic acid;ethyl 2-[acetyl(pentyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 174849570
octyl 2-(1H-imidazol-5-yl)acetate
CID 25133039
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
ethyl (2S)-2-(dodecanoylamino)-3-(1H-imidazol-5-yl)propanoate;2-hydroxypropanoic acid
CID 44602579

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 139763973) is butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate is CCCCCCCCCCCC(=O)N(C(=O)CCCCCCCCCCC)[C@@H](Cc1cnc[nH]1)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is IDLWJWWZBJFBLU-HKBQPEDESA-N. The full InChI is InChI=1S/C34H61N3O4/c1-4-7-10-12-14-16-18-20-22-24-32(38)37(33(39)25-23-21-19-17-15-13-11-8-5-2)31(27-30-28-35-29-36-30)34(40)41-26-9-6-3/h28-29,31H,4-27H2,1-3H3,(H,35,36)/t31-/m0/s1.
What are the key properties of butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate?
butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 575.88 g/mol, XLogP of 8.86, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 139763973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).