2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid

C27H43NO5S — CID 89412293

IUPAC2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
SMILESCCCCCCCCCCCCSCC(=O)NC(CC(C)C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C27H43NO5S/c1-4-5-6-7-8-9-10-11-12-15-18-34-20-25(29)28-23(19-21(2)3)27(32)33-24-17-14-13-16-22(24)26(30)31/h13-14,16-17,21,23H,4-12,15,18-20H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyVTYKWAVRDJJIOE-UHFFFAOYSA-N
MW493.71 g/mol
LogP6.48
Rot. Bonds19

About 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid

2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid (PubChem CID 89412293) has the molecular formula C27H43NO5S and a molecular weight of 493.71 g/mol. Its IUPAC name is 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
PubChem CID89412293
Molecular FormulaC27H43NO5S
Molecular Weight493.71 g/mol
Exact Mass493.29
IUPAC Name2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
SMILESCCCCCCCCCCCCSCC(=O)NC(CC(C)C)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C27H43NO5S/c1-4-5-6-7-8-9-10-11-12-15-18-34-20-25(29)28-23(19-21(2)3)27(32)33-24-17-14-13-16-22(24)26(30)31/h13-14,16-17,21,23H,4-12,15,18-20H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyVTYKWAVRDJJIOE-UHFFFAOYSA-N
XLogP6.48
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2-icosa-5,8,11,14,17-pentaenylsulfanyl-2-methoxyacetyl)amino]-4-methylpentanoyl]oxybenzoic acid
CID 77473759
2-(12-hexylsulfanyldodecoxy)benzoic acid
CID 139706112
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
2-(2-methylpropanoyloxy)benzoic acid
CID 54224926
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-(dodecylamino)oxycarbonylbenzoic acid
CID 139651025
benzyl (2S)-2-(decylcarbamoylamino)-4-methylpentanoate
CID 91350723
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
2-nonoxybenzoic acid;zinc
CID 70396181
2-dodecoxybenzoic acid;nickel
CID 87443191
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?
The IUPAC name of 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid (CID 89412293) is 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid.
What is the SMILES notation for 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?
The canonical SMILES for 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid is CCCCCCCCCCCCSCC(=O)NC(CC(C)C)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?
The InChIKey is VTYKWAVRDJJIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5S/c1-4-5-6-7-8-9-10-11-12-15-18-34-20-25(29)28-23(19-21(2)3)27(32)33-24-17-14-13-16-22(24)26(30)31/h13-14,16-17,21,23H,4-12,15,18-20H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid?
2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid has a molecular weight of 493.71 g/mol, XLogP of 6.48, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-dodecylsulfanylacetyl)amino]-4-methylpentanoyl]oxybenzoic acid is sourced from PubChem (CID 89412293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).