(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid

C37H68N2O7 — CID 138454219

IUPAC(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)CCCCCCC/C=C\CCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C37H68N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h14,18,30-33,40H,5-13,15-17,19-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/b18-14-/t32-,33-/m1/s1
InChIKeySFBPGKGOOXACGN-HIFRIXKDSA-N
MW652.96 g/mol
LogP7.64
Rot. Bonds31

About (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid

(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid (PubChem CID 138454219) has the molecular formula C37H68N2O7 and a molecular weight of 652.96 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid
PubChem CID138454219
Molecular FormulaC37H68N2O7
Molecular Weight652.96 g/mol
Exact Mass652.50
IUPAC Name(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid
SMILESCC(C)CCCCCCC/C=C\CCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@H](CO)C(=O)O
InChIInChI=1S/C37H68N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h14,18,30-33,40H,5-13,15-17,19-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/b18-14-/t32-,33-/m1/s1
InChIKeySFBPGKGOOXACGN-HIFRIXKDSA-N
XLogP7.64
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.96
LogP ≤ 57.64
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'}

Analyze (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid (CID 138454219) is (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid is CC(C)CCCCCCC/C=C\CCC(=O)O[C@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)N[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is SFBPGKGOOXACGN-HIFRIXKDSA-N. The full InChI is InChI=1S/C37H68N2O7/c1-30(2)23-19-15-11-7-5-9-13-17-21-25-32(27-34(41)38-28-35(42)39-33(29-40)37(44)45)46-36(43)26-22-18-14-10-6-8-12-16-20-24-31(3)4/h14,18,30-33,40H,5-13,15-17,19-29H2,1-4H3,(H,38,41)(H,39,42)(H,44,45)/b18-14-/t32-,33-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid?
(2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 652.96 g/mol, XLogP of 7.64, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[2-[[(3R)-15-methyl-3-[(Z)-13-methyltetradec-4-enoyl]oxyhexadecanoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 138454219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).