6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid

C26H42N2O4 — CID 69170499

IUPAC6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C26H42N2O4/c1-2-3-4-5-6-7-8-9-14-19-23(29)28-25(22-17-12-10-13-18-22)26(32)27-21-16-11-15-20-24(30)31/h10,12-13,17-18,25H,2-9,11,14-16,19-21H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t25-/m0/s1
InChIKeyVYKWFKXEEBSMOE-VWLOTQADSA-N
MW446.63 g/mol
LogP5.53
Rot. Bonds19

About 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid

6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid (PubChem CID 69170499) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
PubChem CID69170499
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C26H42N2O4/c1-2-3-4-5-6-7-8-9-14-19-23(29)28-25(22-17-12-10-13-18-22)26(32)27-21-16-11-15-20-24(30)31/h10,12-13,17-18,25H,2-9,11,14-16,19-21H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t25-/m0/s1
InChIKeyVYKWFKXEEBSMOE-VWLOTQADSA-N
XLogP5.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
12-[[(2R)-2-(nonanoylamino)-2-phenylacetyl]amino]dodecanoic acid
CID 69170495
methyl 12-[[(2R)-2-(decanoylamino)-2-phenylacetyl]amino]dodecanoate
CID 71070107
(2S)-2-[[(2R)-2-(dodecanoylamino)-2-phenylacetyl]amino]pentanedioic acid
CID 69170847
(2S)-2-(hexanoylamino)-2-phenylacetic acid
CID 28880777
(2R)-2-[[(2R)-2-(octadecanoylamino)-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 132934284
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
N-dodecyl-2,2-diphenylacetamide
CID 5143289
11-(dodecanoylamino)undecanoic acid
CID 4163254

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid (CID 69170499) is 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid is CCCCCCCCCCCC(=O)N[C@H](C(=O)NCCCCCC(=O)O)c1ccccc1.
What is the InChIKey of 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid?
The InChIKey is VYKWFKXEEBSMOE-VWLOTQADSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-2-3-4-5-6-7-8-9-14-19-23(29)28-25(22-17-12-10-13-18-22)26(32)27-21-16-11-15-20-24(30)31/h10,12-13,17-18,25H,2-9,11,14-16,19-21H2,1H3,(H,27,32)(H,28,29)(H,30,31)/t25-/m0/s1.
What are the key properties of 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid?
6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid has a molecular weight of 446.63 g/mol, XLogP of 5.53, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-2-(dodecanoylamino)-2-phenylacetyl]amino]hexanoic acid is sourced from PubChem (CID 69170499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).