(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid

C27H52N2O4 — CID 101341887

IUPAC(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C27H52N2O4/c1-6-7-8-9-10-11-12-13-14-18-24(30)28-19-16-15-17-23(26(32)33)29-25(31)20-22(2)21-27(3,4)5/h22-23H,6-21H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22?,23-/m0/s1
InChIKeyQFZPOWXTFJPNBF-WCSIJFPASA-N
MW468.72 g/mol
LogP6.23
Rot. Bonds20

About (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid

(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid (PubChem CID 101341887) has the molecular formula C27H52N2O4 and a molecular weight of 468.72 g/mol. Its IUPAC name is (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid
PubChem CID101341887
Molecular FormulaC27H52N2O4
Molecular Weight468.72 g/mol
Exact Mass468.39
IUPAC Name(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C27H52N2O4/c1-6-7-8-9-10-11-12-13-14-18-24(30)28-19-16-15-17-23(26(32)33)29-25(31)20-22(2)21-27(3,4)5/h22-23H,6-21H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22?,23-/m0/s1
InChIKeyQFZPOWXTFJPNBF-WCSIJFPASA-N
XLogP6.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.72
LogP ≤ 56.23
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

(2S)-2-[[2-[[(1S)-1-carboxy-5-(dodecanoylamino)pentyl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoic acid
CID 101258757
potassium N-[5-carboxy-5-(3,5,5-trimethylhexanoylamino)pentyl]dodecanimidate
CID 101355855
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
tris((methyldisulfanyl)methane);(2S)-2-methyl-6-(tetradecanoylamino)hexanoic acid
CID 161457530
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoyl]amino]propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 175877744

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid?
The IUPAC name of (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid (CID 101341887) is (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid?
The canonical SMILES for (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)CC(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid?
The InChIKey is QFZPOWXTFJPNBF-WCSIJFPASA-N. The full InChI is InChI=1S/C27H52N2O4/c1-6-7-8-9-10-11-12-13-14-18-24(30)28-19-16-15-17-23(26(32)33)29-25(31)20-22(2)21-27(3,4)5/h22-23H,6-21H2,1-5H3,(H,28,30)(H,29,31)(H,32,33)/t22?,23-/m0/s1.
What are the key properties of (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid?
(2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid has a molecular weight of 468.72 g/mol, XLogP of 6.23, 20 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(dodecanoylamino)-2-(3,5,5-trimethylhexanoylamino)hexanoic acid is sourced from PubChem (CID 101341887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).