(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid

C25H46N2O4 — CID 101218387

IUPAC(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H46N2O4/c1-2-3-4-5-6-7-8-9-13-19-23(28)26-20-15-14-18-22(25(30)31)27-24(29)21-16-11-10-12-17-21/h21-22H,2-20H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m0/s1
InChIKeyVEEMTBVUBKZKLF-QFIPXVFZSA-N
MW438.65 g/mol
LogP5.34
Rot. Bonds18

About (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid

(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid (PubChem CID 101218387) has the molecular formula C25H46N2O4 and a molecular weight of 438.65 g/mol. Its IUPAC name is (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
PubChem CID101218387
Molecular FormulaC25H46N2O4
Molecular Weight438.65 g/mol
Exact Mass438.35
IUPAC Name(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid
SMILESCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C25H46N2O4/c1-2-3-4-5-6-7-8-9-13-19-23(28)26-20-15-14-18-22(25(30)31)27-24(29)21-16-11-10-12-17-21/h21-22H,2-20H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m0/s1
InChIKeyVEEMTBVUBKZKLF-QFIPXVFZSA-N
XLogP5.34
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 55.34
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
6-[6-(hexadecanoylamino)hexanoylamino]-2-(methylamino)hexanoic acid
CID 174209801
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
2-(cyclopentanecarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 14181530
(2S)-2-(hexadecanoylamino)-5-oxo-5-[[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]amino]pentanoic acid
CID 139516784
(2R)-2-(cyclooctanecarbonylamino)hexanedioic acid
CID 107831603
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2S)-5-[[(5S)-6-amino-6-oxo-5-(propan-2-ylamino)hexyl]amino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 139516786
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid (CID 101218387) is (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid is CCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid?
The InChIKey is VEEMTBVUBKZKLF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H46N2O4/c1-2-3-4-5-6-7-8-9-13-19-23(28)26-20-15-14-18-22(25(30)31)27-24(29)21-16-11-10-12-17-21/h21-22H,2-20H2,1H3,(H,26,28)(H,27,29)(H,30,31)/t22-/m0/s1.
What are the key properties of (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid?
(2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid has a molecular weight of 438.65 g/mol, XLogP of 5.34, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclohexanecarbonylamino)-6-(dodecanoylamino)hexanoic acid is sourced from PubChem (CID 101218387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).