methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate

C31H52N2O4 — CID 71070107

IUPACmethyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
SMILESCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC(=O)OC)c1ccccc1
InChIInChI=1S/C31H52N2O4/c1-3-4-5-6-10-13-19-24-28(34)33-30(27-22-17-16-18-23-27)31(36)32-26-21-15-12-9-7-8-11-14-20-25-29(35)37-2/h16-18,22-23,30H,3-15,19-21,24-26H2,1-2H3,(H,32,36)(H,33,34)/t30-/m1/s1
InChIKeyPHNZNQMGOKEWTM-SSEXGKCCSA-N
MW516.77 g/mol
LogP7.17
Rot. Bonds23

About methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate

methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate (PubChem CID 71070107) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate.

Molecular Properties

Compound Namemethyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
PubChem CID71070107
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Namemethyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
SMILESCCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC(=O)OC)c1ccccc1
InChIInChI=1S/C31H52N2O4/c1-3-4-5-6-10-13-19-24-28(34)33-30(27-22-17-16-18-23-27)31(36)32-26-21-15-12-9-7-8-11-14-20-25-29(35)37-2/h16-18,22-23,30H,3-15,19-21,24-26H2,1-2H3,(H,32,36)(H,33,34)/t30-/m1/s1
InChIKeyPHNZNQMGOKEWTM-SSEXGKCCSA-N
XLogP7.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]undecanoic acid
CID 11261204
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
CID 69170499
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 11-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoate
CID 11168170
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 10-[2-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-2-oxoethyl]sulfanyloctadecanoate
CID 127037938
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932

Frequently Asked Questions

What is the IUPAC name of methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate?
The IUPAC name of methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate (CID 71070107) is methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate.
What is the SMILES notation for methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate?
The canonical SMILES for methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate is CCCCCCCCCC(=O)N[C@@H](C(=O)NCCCCCCCCCCCC(=O)OC)c1ccccc1.
What is the InChIKey of methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate?
The InChIKey is PHNZNQMGOKEWTM-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H52N2O4/c1-3-4-5-6-10-13-19-24-28(34)33-30(27-22-17-16-18-23-27)31(36)32-26-21-15-12-9-7-8-11-14-20-25-29(35)37-2/h16-18,22-23,30H,3-15,19-21,24-26H2,1-2H3,(H,32,36)(H,33,34)/t30-/m1/s1.
What are the key properties of methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate?
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate has a molecular weight of 516.77 g/mol, XLogP of 7.17, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate is sourced from PubChem (CID 71070107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).