(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid

C36H66N2O7 — CID 101284893

IUPAC(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)CCCCCCC/C=C/CCC(=O)O[C@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C36H66N2O7/c1-29(2)22-18-14-10-6-5-7-13-17-21-25-35(42)45-31(24-20-16-12-9-8-11-15-19-23-30(3)4)26-33(40)37-27-34(41)38-32(28-39)36(43)44/h13,17,29-32,39H,5-12,14-16,18-28H2,1-4H3,(H,37,40)(H,38,41)(H,43,44)/b17-13+/t31-,32+/m1/s1
InChIKeyLVBXUDKEAOBSPR-DYITVEONSA-N
MW638.93 g/mol
LogP7.25
Rot. Bonds30

About (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 101284893) has the molecular formula C36H66N2O7 and a molecular weight of 638.93 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid
PubChem CID101284893
Molecular FormulaC36H66N2O7
Molecular Weight638.93 g/mol
Exact Mass638.49
IUPAC Name(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)CCCCCCC/C=C/CCC(=O)O[C@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O
InChIInChI=1S/C36H66N2O7/c1-29(2)22-18-14-10-6-5-7-13-17-21-25-35(42)45-31(24-20-16-12-9-8-11-15-19-23-30(3)4)26-33(40)37-27-34(41)38-32(28-39)36(43)44/h13,17,29-32,39H,5-12,14-16,18-28H2,1-4H3,(H,37,40)(H,38,41)(H,43,44)/b17-13+/t31-,32+/m1/s1
InChIKeyLVBXUDKEAOBSPR-DYITVEONSA-N
XLogP7.25
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid (CID 101284893) is (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid is CC(C)CCCCCCC/C=C/CCC(=O)O[C@H](CCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is LVBXUDKEAOBSPR-DYITVEONSA-N. The full InChI is InChI=1S/C36H66N2O7/c1-29(2)22-18-14-10-6-5-7-13-17-21-25-35(42)45-31(24-20-16-12-9-8-11-15-19-23-30(3)4)26-33(40)37-27-34(41)38-32(28-39)36(43)44/h13,17,29-32,39H,5-12,14-16,18-28H2,1-4H3,(H,37,40)(H,38,41)(H,43,44)/b17-13+/t31-,32+/m1/s1.
What are the key properties of (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 638.93 g/mol, XLogP of 7.25, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[2-[[(3R)-14-methyl-3-[(E)-13-methyltetradec-4-enoyl]oxypentadecanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 101284893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).