(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid

C25H33NO3S — CID 10432691

IUPAC(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid
SMILESCCCCCC/C=C/CC(=O)N[C@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIInChI=1S/C25H33NO3S/c1-2-3-4-5-6-7-8-13-24(27)26-22(15-17-25(28)29)19-30-23-16-14-20-11-9-10-12-21(20)18-23/h7-12,14,16,18,22H,2-6,13,15,17,19H2,1H3,(H,26,27)(H,28,29)/b8-7+/t22-/m1/s1
InChIKeyPLKZQOUEMBHADV-VQKOGROQSA-N
MW427.61 g/mol
LogP6.20
Rot. Bonds14

About (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid

(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid (PubChem CID 10432691) has the molecular formula C25H33NO3S and a molecular weight of 427.61 g/mol. Its IUPAC name is (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid
PubChem CID10432691
Molecular FormulaC25H33NO3S
Molecular Weight427.61 g/mol
Exact Mass427.22
IUPAC Name(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid
SMILESCCCCCC/C=C/CC(=O)N[C@H](CCC(=O)O)CSc1ccc2ccccc2c1
InChIInChI=1S/C25H33NO3S/c1-2-3-4-5-6-7-8-13-24(27)26-22(15-17-25(28)29)19-30-23-16-14-20-11-9-10-12-21(20)18-23/h7-12,14,16,18,22H,2-6,13,15,17,19H2,1H3,(H,26,27)(H,28,29)/b8-7+/t22-/m1/s1
InChIKeyPLKZQOUEMBHADV-VQKOGROQSA-N
XLogP6.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-(dec-3-enoylamino)-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentanoate
CID 57017235
(3S)-3-(octanoylamino)-4-(4-phenylphenyl)sulfanylbutanoic acid
CID 54089871
(4S)-4-(7-ethylnonanoylamino)-5-(3-phenylphenyl)sulfanylpentanoic acid
CID 67898097
(Z)-N-[(2R,3S,4R)-3,4-dihydroxy-1-phenylsulfanyloctadecan-2-yl]tetracos-15-enamide
CID 151224566
N-[(E,2S)-1-hydroxyoctadec-4-en-2-yl]-2-phenylacetamide
CID 54753593
(9Z,12E)-N-[(1R)-1-phenylethyl]octadeca-9,12-dienamide
CID 71588891
3-hydroxy-2-[[(3E,6E,9E)-octadeca-3,6,9-trienoyl]amino]propanoic acid
CID 44592751
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
(2S)-2-(icosa-5,8,11,14-tetraenoylamino)pentanedioic acid
CID 164519597
1-naphthalen-2-ylsulfanyl-N-propylpentan-2-amine
CID 64648095
azanium (2S)-5-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]-5-oxopentanoate
CID 139968321
2-naphthalen-2-yl-2-(pentanoylamino)acetic acid
CID 120543531

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid?
The IUPAC name of (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid (CID 10432691) is (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid.
What is the SMILES notation for (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid?
The canonical SMILES for (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid is CCCCCC/C=C/CC(=O)N[C@H](CCC(=O)O)CSc1ccc2ccccc2c1.
What is the InChIKey of (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid?
The InChIKey is PLKZQOUEMBHADV-VQKOGROQSA-N. The full InChI is InChI=1S/C25H33NO3S/c1-2-3-4-5-6-7-8-13-24(27)26-22(15-17-25(28)29)19-30-23-16-14-20-11-9-10-12-21(20)18-23/h7-12,14,16,18,22H,2-6,13,15,17,19H2,1H3,(H,26,27)(H,28,29)/b8-7+/t22-/m1/s1.
What are the key properties of (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid?
(4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid has a molecular weight of 427.61 g/mol, XLogP of 6.20, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(E)-dec-3-enoyl]amino]-5-naphthalen-2-ylsulfanylpentanoic acid is sourced from PubChem (CID 10432691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).